Interatomic (Intermolecular) Coulombic Decay and Related Phenomena

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    AuthorTitleYearJournalReftypeNoteDOI
    L.S. Cederbaum, J. Zobeley & F. Tarantelli Giant Intermolecular Decay and Fragmentation of Clusters 1997 Phys. Rev. Lett.
    79, 4778 
    article
    theory
    DOI
     
    Abstract: {In sharp contrast to molecules, electronic states of clusters with an excited intermediate-shell electron can efficiently decay via an intermolecular Coulombic mechanism. Explicit examples are presented using large scale ab initio propagator calculations. The mechanism is illustrated and its generality is stressed. }
    BibTeX:
    @article{Cederbaum97,
      author = {Cederbaum, L. S. and Zobeley, J. and Tarantelli, F. },
      title = {{Giant Intermolecular Decay and Fragmentation of Clusters}},
      journal = {Phys. Rev. Lett.},
      publisher = {American Physical Society},
      year = {1997},
      volume = {79},
      issue = {24},
      pages = {4778},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.79.4778}
    }
    
    J. Zobeley, L.S. Cederbaum & F. Tarantelli Highly excited electronic states of molecular clusters and their decay 1998 J. Chem. Phys
    108, 9737 
    article
    theory
    DOI
     
    Abstract: {Highly excited electronic states of molecular clusters with intermediate-shell vacancies are calculated and analyzed using large scale ab initio Green's function calculations. In sharp contrast to molecules, an intermolecular Coulombic mechanism has been found to lead to an ultrafast decay of singly and doubly ionized states with vacancies in the inner-valence region. Small hydrogen-bonded (HF)n clusters (n=2--4) have been selected as explicit examples to illustrate the proposed decay process, which does not occur in the HF monomer. The decay mechanism and the main factors that exercise an influence on it are discussed. The corresponding decay widths are estimated in selected cases, showing that the lifetimes of the states are of the order of few femtoseconds. }
    BibTeX:
    @article{Zobeley98,
      author = {Zobeley, J. and Cederbaum, L. S. and Tarantelli, F. },
      title = {{Highly excited electronic states of molecular clusters and their decay}},
      journal = {J. Chem. Phys},
      year = {1998},
      volume = {108},
      issue = {23},
      pages = {9737},
      numpages = {14},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.476448}
    }
    
    R. Santra, L.S. Cederbaum & H.-D. Meyer Electronic decay of molecular clusters: non-stationary states computed by standard quantum chemistry methods 1999 Chem. Phys. Lett.
    303, 413 
    article
    theory
    DOI
     
    Abstract: {Cationic inner valence states of molecular clusters have recently been shown to decay via a novel intermolecular mechanism. To compute the lifetimes and energies of the non-stationary states, we advocate the strategy to use standard quantum chemistry procedures augmented by complex absorbing potentials. A new and efficient complex absorbing potential has been implemented to take the non-compact geometry of a molecular cluster into account. Numerical results obtained for (HF)2+ are presented.}
    BibTeX:
    @article{Santra99,
      author = {Santra, R. and Cederbaum, L. S. and Meyer, H.-D. },
      title = {{Electronic decay of molecular clusters: non-stationary states computed by standard quantum chemistry methods}},
      journal = {Chem. Phys. Lett.},
      year = {1999},
      volume = {303},
      issue = {3-4},
      pages = {413},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1016/S0009-2614(99)00226-2}
    }
    
    J. Zobeley, L.S. Cederbaum & F. Tarantelli Intermolecular Coulombic Decay of Molecular Clusters: Identification of the Decay Mechanism Using a New Hole-Population Analysis 1999 J. Phys. Chem. A
    103, 11145 
    article
    theory
    DOI
     
    Abstract: {Singly ionized states of molecular clusters with an inner-valence vacancy have recently been shown to undergo an efficient electronic decay. The mechanism of the decay, which is absent in the isolated molecules that build up the clusters, is proposed to be of intermolecular Coulombic nature. As explicit example to further investigate this new decay process, the valence ionization spectrum of the HF(H2O)2 cluster is computed with the ADC(3) one-particle Green's function method. In the inner-valence part of the spectrum, characteristic dense line bundles due to the ultrafast electronic decay of the corresponding cationic states are observed. A new hole-population analysis method for the very many computed cationic states is presented. This method allows for a quantitative measure and characterization of the hole localization pattern of the cationic states. The dense line bundles which mimic the continuous decay distributions in our finite basis set approach are analyzed in detail. The resulting intermolecular character of the states confirms the recently proposed intermolecular Coulombic mechanism for the electronic decay in molecular clusters. The decay leads to dicationic states with two vacancies located on neighboring monomer units.}
    BibTeX:
    @article{Zobeley99,
      author = {Zobeley, J. and Cederbaum, L. S. and Tarantelli, F.},
      title = {{Intermolecular Coulombic Decay of Molecular Clusters: Identification of the Decay Mechanism Using a New Hole-Population Analysis}},
      journal = {J. Phys. Chem. A},
      year = {1999},
      volume = {103},
      issue = {50},
      pages = {11145},
      numpages = {16},
      note = {theory},
      doi = {http://dx.doi.org/10.1021/jp992677i}
    }
    
    R. Santra, J. Zobeley & L.S. Cederbaum Inner-valence ionization of molecular anions and ultrafast relaxation by electron emission 2000 Chem. Phys. Lett.
    324, 416 
    article
    theory
    DOI
     
    Abstract: {Relaxation mechanisms following inner-valence ionization of CN- are investigated using ab initio quantum chemistry methods. Due to a severe failure of the molecular orbital picture, there is a relatively large number of electronic states that are excited by ionization in the inner-valence regime. Most of these states are found to decay by electron emission, resulting in the formation of vibrationally bound CN+. General conclusions can be drawn concerning larger molecular anions.}
    BibTeX:
    @article{Santra00_3,
      author = {Santra, R. and Zobeley, J. and Cederbaum, L. S.},
      title = {{Inner-valence ionization of molecular anions and ultrafast relaxation by electron emission}},
      journal = {Chem. Phys. Lett.},
      year = {2000},
      volume = {324},
      issue = {5--6},
      pages = {416},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1016/S0009-2614(00)00681-3}
    }
    
    R. Santra, J. Breidbach, J. Zobeley & L.S. Cederbaum Parallel filter diagonalization: A novel method to resolve quantum states in dense spectral regions 2000 J. Chem. Phys.
    112, 9243 
    article
    theory
    DOI
     
    Abstract: {A parallel version of D. Neuhauser's filter diagonalization algorithm is presented. In contrast to the usual procedure of acting with a set of narrow filter operators on a single or just a few initial vectors, parallelizability is achieved by working with a single, broad filter operator and a correspondingly large number of initial vectors. Apart from the obvious speedup in computation time, there is no need for communication between the processors involved in the computation. Furthermore, because a significantly reduced number of matrix vector multiplications is needed per initial vector, parallel filter diagonalization is numerically more stable than the single processor approach. It is argued that this method is particularly attractive for calculating eigenvectors of the large-scale secular matrices arising in quantum chemistry, especially in dense spectral regions. An application to dense state distributions of a cationic molecular cluster serves as an illustrative example. This is the first time filter diagonalization is used as a tool for ab initio electronic structure calculations.}
    BibTeX:
    @article{Santra00_2,
      author = {Santra, R. and Breidbach, J. and Zobeley, J. and Cederbaum, L. S.},
      title = {{Parallel filter diagonalization: A novel method to resolve quantum states in dense spectral regions}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2000},
      volume = {112},
      issue = {21},
      pages = {9243},
      numpages = {10},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.481545}
    }
    
    R. Santra, J. Zobeley, L.S. Cederbaum & N. Moiseyev Interatomic Coulombic Decay in van der Waals Clusters and Impact of Nuclear Motion 2000 Phys. Rev. Lett.
    85, 4490 
    article
    theory
    DOI
     
    Abstract: {It is demonstrated that excited van der Waals systems can relax by electron emission via a novel interatomic mechanism. The process is analyzed by means of extensive ab initio calculations of potential energy surfaces and electronic decay rates. The electronic emission, taking place on the same time scale as the motion of the atomic nuclei, is accompanied by interesting dynamical effects amenable to experimental observations. These effects arise as a consequence of the weak chemical bond in van der Waals clusters and the Coulomb repulsion pattern originating from electron emission. }
    BibTeX:
    @article{Santra00_1,
      author = {Santra, R. and Zobeley, J. and Cederbaum, L. S. and Moiseyev, N. },
      title = {{Interatomic Coulombic Decay in van der Waals Clusters and Impact of Nuclear Motion}},
      journal = {Phys. Rev. Lett.},
      publisher = {American Physical Society},
      year = {2000},
      volume = {85},
      issue = {21},
      pages = {4490},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.85.4490}
    }
    
    N. Moiseyev, R. Santra, J. Zobeley & L.S. Cederbaum Fingerprints of the nodal structure of autoionizing vibrational wave functions in clusters: Interatomic Coulombic decay in Ne dimer 2001 J. Chem. Phys.
    114, 7351 
    article
    theory
    DOI
     
    Abstract: {The removal of an inner-valence electron from neutral neon clusters leads to autoionization and subsequent fragmentation of the cationic clusters in accordance with the interatomic Coulombic decay mechanism discovered recently. Using non-Hermitian quantum scattering theory we investigate this process in detail for the Ne dimer. We show that a pronounced structure can be observed when measuring the autoionizing electron or the Ne+ kinetic energy distributions. This phenomenon is associated with the properties of the vibrational autoionizing resonance states of the electronically excited cationic dimer. By suppressing coherence among the different vibrational autoionizing resonances, or by selectively exciting one of them, the structures in the kinetic energy distributions become more pronounced. It is demonstrated that these structures reflect the nodal structure of the wave functions of the autoionizing vibrational states most populated by the initial ionization of the neutral neon dimer. In a coherent decay we encounter substantial interference effects, but the nodal pattern of the corresponding wave functions is still present. The kinetic energy distributions are generally very sensitive to details of the potential energy curves of clusters.}
    BibTeX:
    @article{Moiseyev01,
      author = {Moiseyev, N. and Santra, R. and Zobeley, J. and Cederbaum, L. S.},
      title = {{Fingerprints of the nodal structure of autoionizing vibrational wave functions in clusters: Interatomic Coulombic decay in Ne dimer}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2001},
      volume = {114},
      issue = {17},
      pages = {7351},
      numpages = {10},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.1361070}
    }
    
    R. Santra & L.S. Cederbaum An efficient combination of computational techniques for investigating electronic resonance states in molecules 2001 J. Chem. Phys.
    115, 6853 
    article
    theory
    DOI
     
    Abstract: {Calculating electronic resonance states in molecules is a serious challenge to theory, because the treatment of both the scattering and the many-electron problem is a formidable task. A very promising approach, known as CAP/CI, consists of the combination of a complex absorbing potential with the method of configuration interaction. In this paper we propose the combination of three distinct computational techniques in order to boost the performance of CAP/CI. A complex absorbing potential that can be adjusted flexibly to the geometry of the molecular scattering target is presented and its representation in a Gaussian basis set is discussed. To handle the large-scale complex symmetric eigenvalue problem arising in CAP/CI, a subspace projection method is employed and its validity is shown. We advocate the use of parallel filter diagonalization for calculating the eigenvectors required in the projection step. The proposed techniques are applied to determine the lifetime of an autoionizing, inner-valence excited state of Ne2+.}
    BibTeX:
    @article{Santra01_2,
      author = {Santra, R. and Cederbaum, L. S.},
      title = {{An efficient combination of computational techniques for investigating electronic resonance states in molecules}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2001},
      volume = {115},
      issue = {15},
      pages = {6853},
      numpages = {9},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.1405117}
    }
    
    J. Zobeley, R. Santra & L.S. Cederbaum Electronic decay in weakly bound heteroclusters: Energy transfer versus electron transfer 2001 J. Chem. Phys.
    115, 5076 
    article
    theory
    DOI
     
    Abstract: {Inner-valence ionized states of weakly bound systems like van der Waals clusters can efficiently decay by electron emission. The mechanism of the decay, which does not occur in the isolated monomer units constituting the clusters has recently been shown to be of intermolecular/interatomic nature. This intermolecular/interatomic Coulombic decay (ICD) mechanism prevails in many systems ranging from hydrogen-bonded molecular clusters to atomic rare gas clusters. In the present paper we extend our previous studies to weakly bound heteroclusters built up of monomer units of largely differing energetics. It is shown that, as soon as the double ionization potential of a monomer unit is lower in energy than the ionization potential of the initially created inner-valence vacancy on a neighboring monomer unit, an additional electronic decay process can take place. In contrast to the ICD mechanism, which involves an efficient energy transfer between the monomer units, this second process is essentially based on an electron transfer process. It is therefore termed electron-transfer mediated decay (ETMD). We have analyzed the mechanisms of the electronic decay processes taking place following inner-valence ionization in weakly bound heteroclusters in an exemplary study of the NeAr dimer. The involved electronic states have been calculated using ab initio Green's function techniques. The lifetime of the inner-valence Ne(2s-1)Ar vacancy has been estimated and partitioned according to the contributions of the two decay channels based on a perturbation-theoretical description of the decay process. As a result, the lifetime of the inner-valence resonance state is estimated to be of the order of 10-100 fs, the specific value strongly depending on the internuclear separation of the monomers. The ICD process is shown to be by far the dominant decay channel at distances corresponding to bound states of the dimer. With decreasing internuclear separation the ratio of the ETMD and ICD decay widths quickly increases over several orders of magnitude. }
    BibTeX:
    @article{Zobeley01,
      author = {Zobeley, J. and Santra, R. and Cederbaum, L. S.},
      title = {{Electronic decay in weakly bound heteroclusters: Energy transfer versus electron transfer}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2001},
      volume = {115},
      issue = {11},
      pages = {5076},
      numpages = {13},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.1395555}
    }
    
    R. Santra, J. Zobeley, L.S. Cederbaum & F. Tarantelli Intermolecular Coulombic decay of clusters 2001 J. Electron Spectrosc. Relat. Phenom.
    114--116, 41 
    proceedings
    theory
    DOI
     
    Abstract: {Following inner-valence ionization of a cluster, the system can relax by ultrafast electron emission. In contrast to Auger decay this novel process is intermolecular. It is characterized by an efficient Coulombic energy transfer mechanism between monomers in the cluster. As an example, we present an analysis of the hydrogen fluoride trimer, based on extensive ab initio computations.}
    BibTeX:
    @proceedings{Santra01_1,
      author = {Santra, R. and Zobeley, J. and Cederbaum, L. S. and Tarantelli, F.},
      title = {{Intermolecular Coulombic decay of clusters}},
      journal = {J. Electron Spectrosc. Relat. Phenom.},
      series= {The 8th International Conference on Electronic Spectroscopy and Structure: (ICESS8)},
      year = {2001},
      volume = {114--116},
      pages = {41},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1016/S0368-2048(00)00256-5}
    }
    
    R. Santra, J. Zobeley & L.S. Cederbaum Electronic decay of valence holes in clusters and condensed matter 2001 Phys. Rev. B
    64, 245104 
    article
    theory
    DOI
     
    Abstract: {Following innervalence ionization of a cluster, the system can relax by electron emission, a phenomenon called intermolecular Coulombic decay. This process is characterized by an efficient energy transfer mechanism between neighboring monomers in the cluster. A theoretical description within the framework of Wigner-Weisskopf theory is developed, thus enabling a detailed analysis of the decay process. The main result of the formal treatment, a simple, approximate expression for the electronic decay width of an innervalence hole state, is applied to investigate the effect of cluster size. On the basis of extensive ab initio calculations, pronounced size effects are found in the concrete example of neon clusters. The decay lifetime decreases in a monotonic fashion from hundred femtoseconds in Ne2 down to less than ten femtoseconds in Ne13. Suggestions are made how to facilitate the experimental observation of intermolecular Coulombic decay in clusters and condensed matter.}
    BibTeX:
    @article{Santra01_3,
      author = {Santra, R. and Zobeley, J. and Cederbaum, L. S.},
      title = {{Electronic decay of valence holes in clusters and condensed matter}},
      journal = {Phys. Rev. B},
      publisher = {American Physical Society},
      year = {2001},
      volume = {64},
      issue = {24},
      pages = {245104},
      numpages = {10},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevB.64.245104}
    }
    
    I.B. Müller, J. Zobeley & L.S. Cederbaum Comparison of electronic decay of valence ionized fluorinated carbanions and their acids 2002 J. Chem. Phys.
    117, 1085 
    article
    theory
    DOI
     
    Abstract: {The ionization and double-ionization spectra of fluorinated carbanions of various chain lengths are compared with those of their corresponding acids. For the acidic systems we find a dramatic relative shift of the double-ionization spectra to higher energies due to the presence of just one additional proton. The impact of the proton on the ionization spectra is also important, but results in only half of the double-ionization spectra's shift. A molecular electronic decay mechanism is found to be operative in the valence region of the molecules under investigation. The impact of this decay is more substantial for the anions. The threshold for electronic decay (i.e., the first double-ionization potential) is at much lower energy for the anions than for the acids. Interestingly, the localization pattern of the holes in the decay channels is, in contrast to the decay threshold, only a little affected by protonation. We also compare the impact of electron correlation effects on the ionization and double-ionization spectra of the series of fluorinated carbanions and of their acids.}
    BibTeX:
    @article{Mueller02,
      author = {Müller, I. B. and Zobeley, J. and Cederbaum, L. S.},
      title = {{Comparison of electronic decay of valence ionized fluorinated carbanions and their acids}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2002},
      volume = {117},
      issue = {3},
      pages = {1085},
      numpages = {13},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.1484388}
    }
    
    R. Santra & L.S. Cederbaum Non-Hermitian electronic theory and applications to clusters 2002 Phys. Reports
    368, 1 
    article
    theory
    DOI
     
    Abstract: {Electronically excited cations, generated by inner-valence ionization of small molecules, relax in general by dissociation and photon emission. Autoionization is forbidden for energetic reasons. The situation changes fundamentally in an inner-valence ionized cluster, which releases its excess energy by emitting an electron. This novel process, referred to as Intermolecular Coulombic Decay, is characterized by an efficient energy transfer between monomers in the cluster. The decay is ultrafast, taking place on a femtosecond time scale. Theoretical tools are developed to predict the properties, in particular lifetimes, of molecular systems undergoing electronic decay. These methods are applied to study the relaxation of inner-valence holes in clusters. In order to enable a treatment of the scattering and the many-particle problem with standard electronic correlation methods for bound states, a complex absorbing potential is added to the Hamiltonian. Conceptual as well as practical aspects of this procedure are discussed in detail.}
    BibTeX:
    @article{Santra02,
      author = {Santra, R. and Cederbaum, L. S.},
      title = {{Non-Hermitian electronic theory and applications to clusters}},
      journal = {Phys. Reports},
      year = {2002},
      volume = {368},
      issue = {1},
      pages = {1},
      numpages = {117},
      note = {theory},
      doi = {http://dx.doi.org/10.1016/S0370-1573(02)00143-6}
    }
    
    Ch. Buth, R. Santra & L.S. Cederbaum Impact of interatomic electronic decay processes on Xe 4d hole decay in the xenon fluorides 2003 J. Chem. Phys.
    119, 10575 
    article
    theory
    DOI
     
    Abstract: {A hole in a 4d orbital of atomic xenon relaxes through Auger decay after a lifetime of 3 fs. Adding electronegative fluorine ligands to form xenon fluoride molecules, results in withdrawal of valence-electron density from Xe. Thus, within the one-center picture of Auger decay, a lowered Xe 4d Auger width would be expected, in contradiction, however, with experiment. Employing extensive ab initio calculations within the framework of many-body Green's functions, we determine all available decay channels in XeFn and characterize these channels by means of a two-hole population analysis. We derive a relation between two-hole population numbers and partial Auger widths. On this basis, interatomic electronic decay processes are demonstrated to be so strong in the xenon fluorides that they overcompensate the reduction in intra-atomic Auger width and lead to the experimentally observed trend. The nature of the relevant processes is discussed. These processes presumably underlie Auger decay in a variety of systems. }
    BibTeX:
    @article{Buth03,
      author = {Buth, Ch. and Santra, R. and Cederbaum, L. S.},
      title = {{Impact of interatomic electronic decay processes on Xe 4d hole decay in the xenon fluorides}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2003},
      volume = {119},
      issue = {20},
      pages = {10575},
      numpages = {10},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.1620502}
    }
    
    S. Scheit, L.S. Cederbaum & H.-D. Meyer Time-dependent interplay between electron emission and fragmentation in the interatomic Coulombic decay 2003 J. Chem. Phys.
    118, 2092 
    article
    theory
    DOI
     
    Abstract: {The electronic decay of the Ne2+ cation by electron emission is studied. This interatomic Coulombic decay (ICD) follows inner valence ionization of the neon dimer and the decay rate depends strongly on the internuclear distance. The time-dependent theory of wave packet propagation is applied allowing to follow the evolution of the decay process in time. The impact of nuclear dynamics on the decay spectrum is investigated. Among others, the spectrum corresponding to the decay of the 22Σu+ electronic state of the Ne2+ cation is calculated at different times. Its characteristics are found to be influenced considerably by the nuclear motion. A pronounced oscillatory structure appears: Its origin is explained and related to the interatomic nature of the ICD process. Particularly enlightening for the understanding of the ICD process is the analysis of the total energy distribution in the final system resulting after the fragmentation of the Ne22+ dication, produced by the ICD of Ne2+. }
    BibTeX:
    @article{Scheit03,
      author = {Scheit, S. and Cederbaum, L. S. and Meyer, H.-D.},
      title = {{Time-dependent interplay between electron emission and fragmentation in the interatomic Coulombic decay}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2003},
      volume = {118},
      issue = {5},
      pages = {2092},
      numpages = {16},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.1531996}
    }
    
    R. Santra & L.S. Cederbaum Coulombic Energy Transfer and Triple Ionization in Clusters 2003 Phys. Rev. Lett.
    90, 153401 
    article
    theory
    DOI
     
    Abstract: {Using neon and its dimer as a specific example, it is shown that excited Auger decay channels that are electronically stable in the isolated monomer can relax in a cluster by electron emission. The decay mechanism, leading to the formation of a tricationic cluster, is based on an efficient energy-transfer process from the excited, dicationic monomer to a neighbor. The decay is ultrafast and expected to be relevant to numerous physical phenomena involving core holes in clusters and other forms of spatially extended atomic and molecular matter.}
    BibTeX:
    @article{Santra03,
      author = {Santra, R. and Cederbaum, L. S.},
      title = {{Coulombic Energy Transfer and Triple Ionization in Clusters}},
      journal = {Phys. Rev. Lett.},
      publisher = {American Physical Society},
      year = {2003},
      volume = {90},
      issue = {15},
      pages = {153401},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.90.153401}
    }
    
    S. Scheit, V. Averbukh, H.-D. Meyer, N. Moiseyev, R. Santra, T. Sommerfeld, J. Zobeley & L.S. Cederbaum On the interatomic Coulombic decay in the Ne dimer 2004 J. Chem. Phys.
    121, 8393 
    article
    theory
    DOI
     
    Abstract: {The interatomic Coulombic decay (ICD) in the Ne dimer is discussed in view of the recent experimental results. The ICD electron spectrum and the kinetic energy release of the Ne+ fragments resulting after Coulomb explosion of Ne22+ are computed and compared to the measured ones. A very good agreement is found, confirming the dynamics predicted for this decay mechanism. The effect of the temperature on the electron spectrum is briefly investigated.}
    BibTeX:
    @article{Scheit04,
      author = {Scheit, S. and Averbukh, V. and Meyer, H.-D. and Moiseyev, N. and Santra, R. and Sommerfeld, T. and Zobeley, J. and Cederbaum, L. S.},
      title = {{On the interatomic Coulombic decay in the Ne dimer}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2004},
      volume = {121},
      issue = {17},
      pages = {8393},
      numpages = {6},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.1794654}
    }
    
    V. Averbukh, I.B. Müller & L.S. Cederbaum Mechanism of Interatomic Coulombic Decay in Clusters 2004 Phys. Rev. Lett.
    93, 263002 
    article
    theory
    DOI
     
    Abstract: {Interatomic (or intermolecular) Coulombic decay is a general, very efficient mode of decay of inner valence vacancies in clusters. The physically appealing interpretation of such decays as a transfer of a virtual photon between two cluster units rests on the neglect of the orbital overlap between them. We show that even in loosely bound van der Waals clusters the orbital overlap is a crucial factor. At the equilibrium geometry of a cluster, the overlap effect can bring about an enhancement of the decay rate by 2-3 orders of magnitude, making the process dramatically more efficient than implied by the simple estimations.}
    BibTeX:
    @article{Averbukh04,
      author = {Averbukh, V. and Müller, I. B. and Cederbaum, L. S.},
      title = {{Mechanism of Interatomic Coulombic Decay in Clusters}},
      journal = {Phys. Rev. Lett.},
      publisher = {American Physical Society},
      year = {2004},
      volume = {93},
      issue = {26},
      pages = {263002},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.93.263002}
    }
    
    K. Gokhberg, A.B. Trofimov, T. Sommerfeld & L.S. Cederbaum Ionization of metal atoms following valence-excitation of neighbouring molecules 2005 Europhys. Lett.
    72, 228 
    article
    theory
    DOI
     
    Abstract: {A new relaxation pathway of optically allowed valence-excitations in molecules bound to metal atoms was investigated. We show that the σnonπ* excitation of HCN in MgnHCN (n=1,2) clusters decays through the emission of an electron from the metallic component. The calculated lifetimes are of the order of 140 fs for MgHCN and 25 fs for Mg2HCN. These short lifetimes suggest that the relaxation mechanism discussed here should dominate for molecules adsorbed on metal clusters or surfaces. We find that at large distances this decay is dominated by energy transfer. }
    BibTeX:
    @article{Gokhberg05,
      author = {Gokhberg, K. and Trofimov, A. B. and Sommerfeld, T. and Cederbaum, L. S.},
      title = {{Ionization of metal atoms following valence-excitation of neighbouring molecules}},
      journal = {Europhys. Lett.},
      year = {2005},
      volume = {72},
      issue = {2},
      pages = {228},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1209/epl/i2005-10227-7}
    }
    
    M.S. Deleuze, J.-P. Francois & E.S. Kryachko The Fate of Dicationic States in Molecular Clusters of Benzene and Related Compounds 2005 J. Am. Chem. Soc.
    127, 16824 
    article
    theory
    DOI
     
    Abstract: {Calculations employing density functional theory indicate that, rather than undergoing fragmentation, dicationic clusters of benzene, hexafluorobenzene, and naphthalene produced by sequential one-electron or sudden double-ionization experiments on the neutrals can relax via the formation of inter-ring covalent C-C bonds, along with a series of proton transfers that enable a substantial reduction of inter- and intramolecular Coulomb repulsions. The theoretically predicted chemically bound structures correspond to deep local energy minima on the potential energy surface pertaining to the lowest electronic state of the dications and can therefore be regarded as metastable (kinetically long-lived) species. This discovery invalidates on theoretical grounds the liquid-droplet model of multiply charged clusters and sheds very unexpected light on possible consequences in chemistry of the intermolecular Coulombic decay (ICD) mechanism [Cederbaum, L. S.; et al. Phys. Rev. Lett. 1997, 79, 4778; Jahnke, T.; et al. Phys. Rev. Lett. 2004, 93, 163401] for deep inner-valence ionized states. Propagation of charge rearrangement reactions and proton transfers to several monomers may eventually lead to the formation of rather extended dicationic assemblies.}
    BibTeX:
    @article{Deleuze05,
      author = {Deleuze, M. S. and Francois, J.-P. and Kryachko, E. S.},
      title = {{The Fate of Dicationic States in Molecular Clusters of Benzene and Related Compounds}},
      journal = {J. Am. Chem. Soc.},
      year = {2005},
      volume = {127},
      issue = {48},
      pages = {16824},
      numpages = {11},
      note = {theory},
      doi = {http://dx.doi.org/10.1021/ja042238j}
    }
    
    V. Averbukh & L.S. Cederbaum Ab initio calculation of interatomic decay rates by a combination of the Fano ansatz, Green's-function methods, and the Stieltjes imaging technique 2005 J. Chem. Phys.
    123, 204107 
    article
    theory
    DOI
     
    Abstract: {A new computational technique is introduced for the ab initio calculation of the rates of interatomic and intermolecular nonradiative decay processes occurring due to electronic correlation. These recently discovered phenomena are described theoretically using the configuration-interaction formalism first introduced by Fano [Phys. Rev. 124, 1866 (1961)] and later adapted to an Auger decay by Howat et al. [J. Phys. B 11, 1575 (1978)]. The boundlike and the continuumlike components of the wave function of the decaying state are constructed using a Green's-function method known as algebraic diagrammatic construction. A combination of atomic and distributed Gaussian basis sets is shown to provide an adequate description of both boundlike and continuumlike wave-function components. The problem of the normalization of the continuum (final state) wave function is addressed using the Stieltjes imaging technique. The new method is applied to the calculation of the rates of interatomic decay in alkaline-earth-rare-gas clusters. The obtained results help to verify our earlier conclusions [Phys. Rev. Lett. 93, 263002 (2004)] regarding the validity of the virtual-photon transfer model for the interatomic Coulombic decay. In addition, we demonstrate that the process of electron-transfer-mediated decay is responsible for the finite lifetimes of the outer valence vacancies in alkaline-earth-rare-gas clusters. }
    BibTeX:
    @article{Averbukh05,
      author = {Averbukh, V. and Cederbaum, L. S.},
      title = {{Ab initio calculation of interatomic decay rates by a combination of the Fano ansatz, Green's-function methods, and the Stieltjes imaging technique}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2005},
      volume = {123},
      issue = {20},
      pages = {204107},
      numpages = {13},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.2126976}
    }
    
    I.B. Müller & L.S. Cederbaum Electronic decay following ionization of aqueous Li+ microsolvation clusters 2005 J. Chem. Phys.
    122, 094305 
    article
    theory
    DOI
     
    Abstract: {Ionization in the energetical range between 35 eV and 75 eV of aqueous Li+ microsolvation clusters may initialize several different electronic decay processes. Electronic decay following H2O 2s ionization in a cationic cluster is reported. Li ionization probes the efficiency of electron transfer mediated decay (ETMD) processes. We report estimated ETMD lifetimes in the range of 20-100 fs for clusters with one to five water monomers. Furthermore, tertiary electron emission may occur via a combined cascade of electron transfer mediated decay and intermolecular Coulombic decay.}
    BibTeX:
    @article{Mueller05,
      author = {Müller, I. B. and Cederbaum, L. S.},
      title = {{Electronic decay following ionization of aqueous Li+ microsolvation clusters}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2005},
      volume = {122},
      issue = {9},
      pages = {094305},
      numpages = {11},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.1854118}
    }
    
    S. Scheit, H.-D. Meyer & L.S. Cederbaum The interatomic Coulombic decay in Ne2 2005 J. Phys.: Conf. Series.
    4, 277 
    proceedings
    theory
    DOI
     
    Abstract: {The Interatomic Coulomb Decay (ICD) is a radiationless decay mechanism occurring via electron emission in inner valence ionized weakly bound clusters. In this article the theoretical description of the ICD in the inner valence ionized Ne dimer is presented, using a time-dependent formalism based on nuclear wave packet propagation. The theoretical predictions are compared with the first experimental results, and a very good agreement is found.}
    BibTeX:
    @proceedings{Scheit05,
      author = {Scheit, S. and Meyer, H.-D. and Cederbaum, L. S.},
      title = {{The interatomic Coulombic decay in Ne2}},
      journal = {J. Phys.: Conf. Series.},
      series= {The 6th International Conference on Dissociative Recombination: (DR2004)},
      year = {2005},
      volume = {4},
      pages = {277},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1088/1742-6596/4/1/042}
    }
    
    R. Santra & L.S. Cederbaum Erratum: Coulombic Energy Transfer and Triple Ionization in Clusters [Phys. Rev. Lett. 90,153401(2003)] 2005 Phys. Rev. Lett.
    94, 199901 
    article
    theory
    DOI
     
    BibTeX:
    @article{Santra05,
      author = {Santra, R. and Cederbaum, L. S.},
      title = {{Erratum: Coulombic Energy Transfer and Triple Ionization in Clusters [Phys. Rev. Lett. 90,153401(2003)]}},
      journal = {Phys. Rev. Lett.},
      publisher = {APS},
      year = {2005},
      volume = {94},
      issue = {19},
      pages = {199901},
      numpages = {1},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.94.199901}
    }
    
    V. Averbukh & L.S. Cederbaum Calculation of interatomic decay widths of vacancy states delocalized due to inversion symmetry 2006 J. Chem. Phys.
    125, 094107 
    article
    theory
    DOI
     
    Abstract: {In a recent publication [J. Chem. Phys. 123, 204107 (2005)], we have introduced a new ab initio approach for the calculation of the widths of interatomic electronic decay of inner-shell vacancies in clusters. The new technique is based on the configuration interaction formalism first introduced for the description of resonance states by Fano [Phys. Rev. 124, 1866 (1961)] and on a Green function method for the description of the many-electron states involved in the electronic decay. Central to the new method is the selection of the physical excitation operators for the construction of the initial and final states of the interatomic decay. The previously described selection procedure has been formulated for localized vacancy states and runs into difficulties when applied to the decay of vacancy states delocalized due to inversion symmetry, e.g., (2s-1) 2Σg,u+ states of Ne2+. Here we present a modified computational scheme suitable for interatomic decay of the energy-split gerade and ungerade states and apply it to the interatomic Coulombic decay in two homonuclear diatomic clusters: Ne2 and Ca2}
    BibTeX:
    @article{Averbukh06_1,
      author = {Averbukh, V. and Cederbaum, L. S.},
      title = {{Calculation of interatomic decay widths of vacancy states delocalized due to inversion symmetry}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2006},
      volume = {125},
      issue = {9},
      pages = {094107},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.2244567}
    }
    
    K. Gokhberg, V. Averbukh & L.S. Cederbaum Interatomic decay of inner-valence-excited states in clusters 2006 J. Chem. Phys.
    124, 144315 
    article
    theory
    DOI
     
    Abstract: {In an isolated atom, excitation of an inner valence electron above the outer valence subshell leads to creation of an autoionizing state. Recently, it has been demonstrated experimentally that in a cluster, the inner-valence-excited states can decay also by an interatomic mechanism which has been called resonant interatomic Coulombic decay (RICD). Here we show that RICD is indeed the leading but not the only possible interatomic decay mode of the inner-valence excitations in clusters. Using Ne(2s→3p) excitation in MgNe cluster as an example, we explore the possible decay mechanisms and draw conclusions on their relative importance and on the nature of the corresponding decay products. }
    BibTeX:
    @article{Gokhberg06,
      author = {Gokhberg, K. and Averbukh, V. and Cederbaum, L. S.},
      title = {{Interatomic decay of inner-valence-excited states in clusters}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2006},
      volume = {124},
      issue = {14},
      pages = {144315},
      numpages = {9},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.2187472}
    }
    
    I.B. Müller & L.S. Cederbaum Ionization and double ionization of small water clusters 2006 J. Chem. Phys.
    125, 204305 
    article
    theory
    DOI
     
    Abstract: {The valence ionization and double ionization spectra of the water molecule, of the water dimer, and the cyclic water clusters (H2O)3 and (H2O)4 are calculated by ab initio Green's function methods and discussed in some detail. Particular attention is paid to the analysis of the development of the spectra with increasing cluster size. Electronic decay following inner valence ionization is addressed and a crude estimate for the kinetic energy spectrum of the secondary electrons is given for the clusters.}
    BibTeX:
    @article{Mueller06,
      author = {Müller, I. B. and Cederbaum, L. S.},
      title = {{Ionization and double ionization of small water clusters}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2006},
      volume = {125},
      issue = {20},
      pages = {204305},
      numpages = {12},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.2357921}
    }
    
    M. Pernpointner, S. Knecht & L.S. Cederbaum Ionization spectra and electronic decay in small iodide clusters: Fully relativistic results 2006 J. Chem. Phys.
    125, 034309 
    article
    theory
    DOI
     
    Abstract: {Singly ionized systems in high-lying energetic final states can stabilize themselves via various electronic decay mechanisms. With increasing system size interatomic and intermolecular processes dominate over intra-atomic (Auger) decay channels. For the small (HI)2 and (LiI)2 clusters fully relativistic ionization spectra are calculated and the subsequent electronic decay of the cations is investigated. Due to the presence of the iodine atom a fully relativistic description is mandatory and was performed by the algebraic diagrammatic construction technique in its four-component form. The lifetimes of the singly ionized final states are estimated by the application of Weisskopf-Wigner [Z. Phys. 63, 54 (1930)] theory.}
    BibTeX:
    @article{Pernpointner06,
      author = {Pernpointner, M. and Knecht, S. and Cederbaum, L. S.},
      title = {{Ionization spectra and electronic decay in small iodide clusters: Fully relativistic results}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2006},
      volume = {125},
      issue = {3},
      pages = {034309},
      numpages = {8},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.2222363}
    }
    
    S. Scheit, V. Averbukh, H.-D. Meyer, J. Zobeley & L.S. Cederbaum Interatomic Coulombic decay in a heteroatomic rare gas cluster 2006 J. Chem. Phys.
    124, 154305 
    article
    theory
    DOI
     
    Abstract: {Interatomic decay in a heteroatomic rare gas cluster (NeAr) is studied in detail using ab initio electronic structure description and nuclear dynamics simulations. Decay widths of all possible interatomic decay processes are calculated by the recently developed method based on Green's function formalism. Kinetic energy spectra of the electrons emitted in the course of interatomic Coulombic decay (ICD) are simulated for a series of initial vibrational states of the neutral cluster. The effect of the nuclear dynamics on the ICD electron spectra is discussed.}
    BibTeX:
    @article{Scheit06,
      author = {Scheit, S. and Averbukh, V. and Meyer, H.-D. and Zobeley, J. and Cederbaum, L. S.},
      title = {{Interatomic Coulombic decay in a heteroatomic rare gas cluster}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2006},
      volume = {124},
      issue = {15},
      pages = {154305},
      numpages = {8},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.2185637}
    }
    
    V. Averbukh & L.S. Cederbaum Interatomic Electronic Decay in Endohedral Fullerenes 2006 Phys. Rev. Lett.
    96, 053401 
    article
    theory
    DOI
     
    Abstract: {Ionization of an atom X in an endohedral fullerene complex X@Cn can lead to a wealth of nonradiative decay processes. These interatomic processes occur due to the correlation existing between the atomic and the fullerene electrons and do not take place in the free species X. Considering Ne@C60 as an example, we calculate the rates of the interatomic decay processes and show that the interatomic decay in Ne@C60 is ultrafast. Moreover, our analysis suggests that interatomic decay in an endohedral fullerene does not necessarily lead to the destruction of the complex.}
    BibTeX:
    @article{Averbukh06_2,
      author = {Averbukh, V. and Cederbaum, L. S.},
      title = {{Interatomic Electronic Decay in Endohedral Fullerenes}},
      journal = {Phys. Rev. Lett.},
      publisher = {APS},
      year = {2006},
      volume = {96},
      issue = {5},
      pages = {053401},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.96.053401}
    }
    
    V. Averbukh & L.S. Cederbaum Interatomic (Intermolecular) Decay Processes in Clusters: Current Status and Outlook 2007 AIP Conf. Proc.
    963, 39 
    proceedings
    theory
    DOI
     
    Abstract: {Since their theoretical prediction a decade ago, interatomic (intermolecular) Coulombic decay (ICD) and related processes have been in the focus of intensive theoretical and experimental research. The spectacular progress in this direction has been stimulated both by the fundamental importance of the new electronic decay phenomena and by the exciting possibility of their practical application, for example in spectroscopy. We review the current status of the research of interatomic (intermolecular) decay phenomena in clusters and discuss some perspectives of this new field. }
    BibTeX:
    @proceedings{Averbukh07,
      author = {Averbukh, V. and Cederbaum, L. S.},
      title = {{Interatomic (Intermolecular) Decay Processes in Clusters: Current Status and Outlook}},
      journal = {AIP Conf. Proc.},
      series= {the International Conference on Computational Methods in Science and Engineering (ICCMSE 2007)},
      publisher = {AIP},
      year = {2007},
      volume = {963},
      issue = {1},
      pages = {39},
      numpages = {8},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.2827022}
    }
    
    M. Pernpointner & L.S. Cederbaum PtF62- dianion and its detachment spectrum: A fully relativistic study 2007 J. Chem. Phys.
    126, 144310 
    article
    theory
    DOI
     
    Abstract: {In this work we calculate the photoelectron spectrum of the PtF62- dianion by application of the third-order Dirac-Hartree-Fock one-particle propagator technique. Relativistic effects and electron correlation are hereby treated on a consistent theoretical basis which is mandatory for systems containing heavy elements. A PtF62- gas phase photoelectron spectrum is not yet available and our calculations therefore have predictive character. As it is characteristic for dianionic systems a strong dependence on basis set size and molecular geometry is observed. In contrast to the already calculated PtCl62- photoelectron spectrum no valence orbital inversion due to strong interplay of spin-orbit coupling and electron correlation is observed. Furthermore an unusually strong spin-orbit splitting was found for the σ-type subvalence 1t1u molecular spinor despite its very small platinum p population. The double ionization threshold is strongly lowered by relativistic effects now enabling an interatomic Coulombic decay process after ionization from the σ-bonding orbitals. The results stress the importance of spin-orbit coupling for the understanding of the spectral structure which cannot be reproduced by a scalar-relativistic treatment only. }
    BibTeX:
    @article{Pernpointner07,
      author = {Pernpointner, M. and Cederbaum, L. S.},
      title = {{PtF62- dianion and its detachment spectrum: A fully relativistic study}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2007},
      volume = {126},
      issue = {14},
      pages = {144310},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.2721531}
    }
    
    N. Vaval & L.S. Cederbaum Ab initio lifetimes in the interatomic Coulombic decay of neon clusters computed with propagators 2007 J. Chem. Phys.
    126, 164110 
    article
    theory
    DOI
     
    Abstract: {Interatomic Coulombic decay (ICD) is a radiationless decay mechanism occurring via electron emission in an inner-valence ionized weakly bound cluster. The ICD has been studied for the neon clusters Nen (n=2,...,5). The decay widths of the neon clusters are calculated using ab initio Green's function method. The non-Dyson version of Green's function is employed. This propagator is analytically continued into the complex energy plane with the aid of a complex absorbing potential, and the decaying states are found as resonance states in this plane.}
    BibTeX:
    @article{Vaval07,
      author = {Vaval, N. and Cederbaum, L. S.},
      title = {{Ab initio lifetimes in the interatomic Coulombic decay of neon clusters computed with propagators}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2007},
      volume = {126},
      issue = {16},
      pages = {164110},
      numpages = {6},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.2723117}
    }
    
    N.V. Kryzhevoi, V. Averbukh & L.S. Cederbaum High activity of helium droplets following ionization of systems inside those droplets 2007 Phys. Rev. B
    76, 094513 
    article
    theory
    DOI
     
    Abstract: {Relaxation processes following inner-valence ionization of a system can be modified dramatically by embedding this system in a suitable environment. Surprisingly, such an environment can even be composed of helium atoms, the most inert species available. As demonstrated by the examples of Ne and Ca atoms embedded in He droplets, a fast relaxation process [interatomic Coulombic decay (ICD)] takes place merely due to the presence of the He surroundings. We have computed ICD widths for both 4HeN and 3HeN droplets doped with Ne and Ca and discuss the findings in some detail. In the case of Ne, ICD is by far the dominating relaxation pathway. In Ca, atomic Auger decay is also possible but ICD becomes a competitive relaxation pathway in the droplets.}
    BibTeX:
    @article{Kryzhevoi07,
      author = {Kryzhevoi, N. V. and Averbukh, V. and Cederbaum, L. S.},
      title = {{High activity of helium droplets following ionization of systems inside those droplets}},
      journal = {Phys. Rev. B },
      publisher = {APS},
      year = {2007},
      volume = {76},
      issue = {9},
      pages = {094513},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevB.76.094513}
    }
    
    A.I. Kuleff & L.S. Cederbaum Tracing Ultrafast Interatomic Electronic Decay Processes in Real Time and Space 2007 Phys. Rev. Lett.
    98, 083201 
    article
    theory
    DOI
     
    Abstract: {Advances in laser pump-probe techniques open the door for observations in real time of ultrafast electronic processes. Particularly attractive is the visualization of interatomic processes where one can follow the energy transfer from one atom to another. The interatomic Coulombic decay (ICD) provides such a process which is abundant in nature. A wave packet propagation method now enables us to trace fully ab initio the electron dynamics of the process in real time and space, taking into account all electrons of the system and their correlations. The evolution of the electronic cloud during the ICD process in NeAr following Ne2s ionization is computed and analyzed. The process takes place on a femtosecond time scale, and a surprisingly strong response is found already in the attosecond regime.}
    BibTeX:
    @article{Kuleff07,
      author = {Kuleff, A. I. and Cederbaum, L. S.},
      title = {{Tracing Ultrafast Interatomic Electronic Decay Processes in Real Time and Space}},
      journal = {Phys. Rev. Lett.},
      publisher = {APS},
      year = {2007},
      volume = {98},
      issue = {8},
      pages = {083201},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.98.083201}
    }
    
    P. Kolorenč, V. Averbukh, K. Gokhberg & L.S. Cederbaum Ab initio calculation of interatomic decay rates of excited doubly ionized states in clusters 2008 J. Chem. Phys.
    129, 244102 
    article
    theory
    DOI
     
    Abstract: {Recently, a computational technique for ab initio calculation of the interatomic and intermolecular nonradiative decay processes has been developed [V. Averbukh and L. S. Cederbaum, J. Chem. Phys. 123, 204107 (2005)]. It combines the Fano formalism with the Green's function method known as the algebraic diagrammatic construction. The problem of normalization of continuum wave functions stemming from the use of the Gaussian basis sets is solved by using the Stieltjes imaging technique. In the present paper, the methodology is extended in order to describe the interatomic decay of excited doubly ionized states of clusters. The new computational scheme is applied to compute the interatomic decay rates of doubly ionized states formed by Auger relaxation of core vacancies in NeAr and MgNe van der Waals clusters.}
    BibTeX:
    @article{Kolorenc08,
      author = {Kolorenč, P. and Averbukh, V. and Gokhberg, K. and Cederbaum, L. S.},
      title = {{Ab initio calculation of interatomic decay rates of excited doubly ionized states in clusters}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2008},
      volume = {129},
      issue = {24},
      pages = {244102},
      numpages = {12},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.3043437}
    }
    
    M. Pernpointner, N.V. Kryzhevoi & S. Urbaczek Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Kr: A four-component relativistic treatment 2008 J. Chem. Phys.
    129, 024304 
    article
    theory
    DOI
     
    Abstract: {In this work single and double ionization spectra of the homo- and heteronuclear argon/krypton dimers and trimers are calculated by means of propagator methods where a four-component implementation was employed for the single ionizations. Scalar relativistic effects play only a minor role for the outer valence spectral structure, whereas spin-orbit coupling and electron correlation have to be treated adequately in order to reproduce the features correctly. Nonradiative decay mechanisms of subvalence vacancies in the argon and krypton dimers and trimers are discussed both for the interatomic Coulombic decay and the electron transfer mediated decay (ETMD). In the heteronuclear triatomic system which serves as a model for larger clusters, a possible ETMD process of the Ar 3s vacancy is found for the linear arrangement of the atoms. In the bent configuration the ETMD channel is closed.}
    BibTeX:
    @article{Pernpointner08,
      author = {Pernpointner, M. and Kryzhevoi, N. V. and Urbaczek, S.},
      title = {{Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Kr: A four-component relativistic treatment}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2008},
      volume = {129},
      issue = {2},
      pages = {024304},
      numpages = {8},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.2952272}
    }
    
    S.D. Stoychev, A.I. Kuleff, F. Tarantelli & L.S. Cederbaum On the doubly ionized states of Ar2 and their intra- and interatomic decay to Ar23+ 2008 J. Chem. Phys.
    128, 014307 
    article
    theory
    DOI
     
    Abstract: {Potential energy curves of the Auger state Ar+(2p-1)-Ar, the different one- and two-site dicationic states Ar2++ (with energies in the range of 32-77 eV), and the lowest two-site tricationic states Ar++-Ar+ (with energies in the range of 64-76 eV) computed using elaborated ab initio methods are reported. The accessible relaxation channels of the electronic states of Ar++-Ar populated by Auger decay are studied. In particular, we study in detail the interatomic Coulombic decay following the population of one-site satellite states of Ar++(3s-13p-1)-Ar recently observed experimentally. Other relaxation pathways of Ar++-Ar, including radiative charge transfer, nuclear dynamics through curve crossing, and intra-atomic decay processes are also investigated.}
    BibTeX:
    @article{Stoychev08_1,
      author = {Stoychev, S. D. and Kuleff, A. I. and Tarantelli, F. and Cederbaum, L. S.},
      title = {{On the doubly ionized states of Ar2 and their intra- and interatomic decay to Ar23+}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2008},
      volume = {128},
      issue = {1},
      pages = {014307},
      numpages = {10},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.2814241}
    }
    
    S.D. Stoychev, A.I. Kuleff, F. Tarantelli & L.S. Cederbaum On the interatomic electronic processes following Auger decay in neon dimer 2008 J. Chem. Phys.
    129, 074307 
    article
    theory
    DOI
     
    Abstract: {The accessible relaxation channels of the electronic states of Ne++-Ne and Ne3+-Ne populated by KLL Auger decay are studied. In particular, we address the ''direct'' and ''exchange'' interatomic Coulombic decays (ICDs) and the electron-transfer-mediated decay following the population of one-site states Ne++(2s-2)-Ne and Ne++(2s-12p-1 1P)-Ne. Radiative charge transfer of the low lying Ne++(2p-2)-Ne states, three-electron ICD process from the Ne++(2s-2)-Ne states, as well as charge transfer at the points of curve crossing of the lowest in energy Ne3+(2p-3)-Ne states are also discussed. To carry out the present study, we have calculated the potential energy curves (from 1.75 to 5.00 Å) of the ground state Ne2, the core ionized state Ne+(1s-1)-Ne, and the dicationic and tricationic states with energies in the range of 45-140 eV using accurate ab initio methods and basis sets. Apart from being of interest by themselves, the results obtained may be helpful in interpreting the recent measurements of interatomic electronic processes following Auger decay in neon dimer [K. Kreidi et al., J. Phys. B 41, 101002 (2008)].}
    BibTeX:
    @article{Stoychev08_2,
      author = {Stoychev, S. D. and Kuleff, A. I. and Tarantelli, F. and Cederbaum, L. S.},
      title = {{On the interatomic electronic processes following Auger decay in neon dimer}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2008},
      volume = {129},
      issue = {7},
      pages = {074307},
      numpages = {11},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.2960593}
    }
    
    Ph.V. Demekhin, S. Scheit, S.D. Stoychev & L.S. Cederbaum Dynamics of interatomic Coulombic decay in a Ne dimer following the K-L1L2,3(1P) Auger transition in the Ne atom 2008 Phys. Rev. A
    78, 043421 
    article
    theory
    DOI
     
    Abstract: {The interatomic Coulombic decay (ICD) following K-shell ionization of the Ne dimer and subsequent one-site atomic Auger decay of the Ne2+(1s-1) states is studied theoretically. In particular we consider electronic decay of the Ne2+ (2s-12p-1 1P)Ne weakly bound doubly ionized states into the manifold of the Ne2+(2p-2 1D) - Ne+(2p-1) repulsive triply ionized ones. The total and partial ICD electron spectra are computed within the framework of the time-dependent theory of wave packet propagation. Thereby, we investigate the impact of nuclear dynamics accompanying the electronic decay on the computed spectra in some detail. The computed total ICD electron spectrum is found to be in very good agreement with the recently measured one. }
    BibTeX:
    @article{Demekhin08,
      author = {Demekhin, Ph. V. and Scheit, S. and Stoychev, S. D. and Cederbaum, L. S.},
      title = {{Dynamics of interatomic Coulombic decay in a Ne dimer following the K-L1L2,3(1P) Auger transition in the Ne atom}},
      journal = {Phys. Rev. A},
      publisher = {APS},
      year = {2008},
      volume = {78},
      issue = {4},
      pages = {043421},
      numpages = {8},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.78.043421}
    }
    
    A.M. Dias Study of electronic transitions by interatomic Coulombic decay in neon dimer 2008 Physica B: Condensed Matter
    403, 3490 
    article
    theory
    DOI
     
    Abstract: { The energies involved in the interatomic Coulombic decay (ICD) in neon dimer are discussed through the molecular orbital formalism. This recent type of transition, emerges from the ionization of inner layers associated with weakly bound molecular complexes or clusters, also known as van der Waals systems. First, we will describe the ICD process, and then we will demonstrate how a formal relation among the energies can be obtained in the process. We have carried out an ab initio calculation to measure the involved electronic energy states, and to predict the final energy process, which corresponds to the energy of the fragment pair Ne+(2p-1), called kinetic energy release (KER), and the energy of the emitted ICD electron. The values obtained have been compared with those of other theoretical results and the first experimental data reported in the literature.}
    BibTeX:
    @article{Dias08,
      author = {Dias, A. M.},
      title = {{Study of electronic transitions by interatomic Coulombic decay in neon dimer}},
      journal = {Physica B: Condensed Matter},
      year = {2008},
      volume = {403},
      issue = {19--20},
      pages = {3490},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1016/j.physb.2008.05.014}
    }
    
    V. Averbukh, P. Kolorenč, K. Gokhberg & L.S. Cederbaum Quantum Chemical Approach to Interatomic Decay Rates in Clusters 2009 Advances in the Theory of Atomic and Molecular Systems
    20, 155 
    inbook
    theory
    DOI
     
    Abstract: {Since their theoretical prediction in 1997, interatomic (intermolecular) Coulombic decay (ICD) and related processes have been in the focus of intensive theoretical and experimental research. The spectacular progress in this direction has been stimulated both by the fundamental importance of the discovered electronic decay phenomena and by the exciting possibility of their practical application, for example, in spectroscopy of interfaces. Interatomic decay phenomena take place in inner-shell-ionized clusters due to electronic correlation between two or more cluster constituents. These processes lead to the decay of inner-shell vacancies by electron emission and often also to the disintegration of the resulting multiple ionized cluster. The primary objective of the theory is, thus, to predict the kinetic energy spectra of the emitted electrons and of the cluster fragments. These spectra are determined by an interplay between the electronic decay process and the nucleardynamics. Key to the reliable prediction of the observable quantities is the knowledge of the time scale of the interatomic decay. Here we review the recent progress in the development of ab initio quantum chemical methods for the calculation of interatomic decay rates in excited, singly ionized, and doubly ionized systems as well as some of their applications, e.g.,~to rare gas systems and to endohedral fullerenes. }
    BibTeX:
    @inbook{Averbukh09_2,
      author = {Averbukh, V. and Kolorenč, P. and Gokhberg, K. and Cederbaum, L. S.},
      title = {{Quantum Chemical Approach to Interatomic Decay Rates in Clusters}},
      journal = {Advances in the Theory of Atomic and Molecular Systems},
      publisher = {Springer Netherlands},
      year = {2009},
      volume = {20},
      pages = {155},
      numpages = {26},
      note = {theory},
      doi = {http://dx.doi.org/10.1007/978-90-481-2985-0_8}
    }
    
    A.M. Dias Interatomic Coulombic decay: a short review 2009 Brazil. J. Phys
    39, 523 
    article
    theory
    DOI
     
    Abstract: {The transition process of the interatomic Coulombic decay (ICD), is an electronic radiationless transition process, driving molecular complexes or clusters to a doubly ionized final state. This process differs from the Auger effect, because it takes place from a neutral monomer after the absorption of a released amount energy of the neighboring monomer in the weakly bound molecule. This process has been theoretically studied and the most recent experimental evidence was observed with neon dimer. This work presents a description of the process and a detailed revision of the derivation for the distribution kinetic energy equation to the emitted electrons by ICD decay, with a small variation in the wave packet form of the transition for the final states , with non-Hermitian time-dependent theory. }
    BibTeX:
    @article{Dias09,
      author = {Dias, A. M.},
      title = {{Interatomic Coulombic decay: a short review}},
      journal = {Brazil. J. Phys},
      year = {2009},
      volume = {39},
      issue = {3},
      pages = {523},
      numpages = {2},
      note = {theory},
      doi = {http://dx.doi.org/10.1590/S0103-97332009000500002}
    }
    
    T. Amthor, J. Denskat, C. Giese, N.N. Bezuglov, A. Ekers, L.S. Cederbaum & M. Weidemüller Autoionization of an ultracold Rydberg gas through resonant dipole coupling 2009 Eur. Phys. J. D: Atomic, Molecular, Optical and Plasma Physics
    53, 329 
    article
    theory
    DOI
     
    Abstract: {We investigate a possible mechanism for the autoionization of ultracold Rydberg gases, based on the resonant coupling of Rydberg pair states to the ionization continuum. Unlike an atomic collision where the wave functions begin to overlap, the mechanism considered here involves only the long-range dipole interaction and is in principle possible in a static system. It is related to the process of intermolecular Coulombic decay (ICD). In addition, we include the interaction-induced motion of the atoms and the effect of multi-particle systems in this work. We find that the probability for this ionization mechanism can be increased in many-particle systems featuring attractive or repulsive van der Waals interactions. However, the rates for ionization through resonant dipole coupling are very low. It is thus unlikely that this process contributes to the autoionization of Rydberg gases in the form presented here, but it may still act as a trigger for secondary ionization processes. As our picture involves only binary interactions, it remains to be investigated if collective effects of an ensemble of atoms can significantly influence the ionization probability. Nevertheless our calculations may serve as a starting point for the investigation of more complex systems, such as the coupling of many pair states proposed in [P.J. Tanner et al., Phys. Rev. Lett. 100, 043002 (2008)]. }
    BibTeX:
    @article{Amthor09,
      author = {Amthor, T. and Denskat, J. and Giese, C. and Bezuglov, N. N. and Ekers, A. and Cederbaum, L. S. and Weidemüller, M.},
      title = {{Autoionization of an ultracold Rydberg gas through resonant dipole coupling}},
      journal = {Eur. Phys. J. D: Atomic, Molecular, Optical and Plasma Physics},
      year = {2009},
      volume = {53},
      issue = {3},
      pages = {329},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1140/epjd/e2009-00119-4}
    }
    
    Ph.V. Demekhin, Y.-C. Chiang, S.D. Stoychev, P. Kolorenč, S. Scheit, A.I. Kuleff, F. Tarantelli & L.S. Cederbaum Interatomic Coulombic decay and its dynamics in NeAr following K-LL Auger transition in the Ne atom 2009 J. Chem. Phys.
    131, 104303 
    article
    theory
    DOI
     
    Abstract: {We analyze in detail the accessible relaxation pathways via electron emission of the Ne2+Ar states populated via the K-LL Auger decay of Ne+(1s-1)Ar. In particular, we concentrate on the ''direct'' interatomic Coulombic decay (ICD) of the Ne2+(2s-12p-1)Ar weakly bound doubly ionized states into the manifold of the Ne2+(2p-2)-Ar+(3p-1) repulsive triply ionized ones. To carry out the present study the potential energy curves of the NeAr ground state, the core ionized state Ne+(1s-1)Ar, the relevant dicationic and tricationic states, and the corresponding ICD transition rates have been computed using accurate ab initio methods and basis sets. The total and partial ICD electron spectra are computed within the framework of the time-dependent theory of wave packet propagation. Thereby, the impact of nuclear dynamics accompanying the electronic decay on the computed ICD-electron spectra is investigated in detail. }
    BibTeX:
    @article{Demekhin09_1,
      author = {Demekhin, Ph. V. and Chiang, Y.-C. and Stoychev, S. D. and Kolorenč, P. and Scheit, S. and Kuleff, A. I. and Tarantelli, F. and Cederbaum, L. S.},
      title = {{Interatomic Coulombic decay and its dynamics in NeAr following K-LL Auger transition in the Ne atom}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2009},
      volume = {131},
      issue = {10},
      pages = {104303},
      numpages = {11},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.3211114}
    }
    
    Ph.V. Demekhin, S. Scheit & L.S. Cederbaum Recoil by Auger electrons: Theory and application 2009 J. Chem. Phys.
    131, 164301 
    article
    theory
    DOI
     
    Abstract: {General equations accounting for the molecular dynamics induced by the recoil of a fast Auger electron are presented. The implications of the degree of localization of the molecular orbitals of diatomic molecules involved in the Auger decay are analyzed. It is shown that the direct and exchange terms of the Auger transition matrix element may give rise to opposite signs and hence to opposite directions of the recoil momenta transferred to the nuclear vibrational motion. Consequently, these terms have a different impact on the recoil-induced nuclear dynamics in the final Auger decay state. The developed theory is applied to study the influence of the recoil on the interatomic Coulombic decay (ICD) following the K-LL Auger decay of the Ne dimer. Our calculations illustrate a significant effect of the recoil of nuclei on the computed wave packets propagating on the potential energy curve populated by the Auger decay. The corresponding final states of the Auger process decay further by ICD. We show that the recoil momentum imparted onto the nuclei modifies the computed ICD spectra considerably.}
    BibTeX:
    @article{Demekhin09_2,
      author = {Demekhin, Ph. V. and Scheit, S. and Cederbaum, L. S.},
      title = {{Recoil by Auger electrons: Theory and application}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2009},
      volume = {131},
      issue = {16},
      pages = {164301},
      numpages = {13},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.3250348}
    }
    
    S. Kopelke, K. Gokhberg, L.S. Cederbaum & V. Averbukh Calculation of resonant interatomic Coulombic decay widths of inner-valence-excited states delocalized due to inversion symmetry 2009 J. Chem. Phys.
    130, 144103 
    article
    theory
    DOI
     
    Abstract: {Inner-valence-excited states of clusters can decay by electron emission via several of mechanisms, the leading ones being intra atomic autoionization and resonant interatomic Coulombic decay. Recently, we have derived the Wigner-Weisskopf theory for the calculation of the decay widths of the inner valence excitations [J. Chem. Phys. 124, 144315 (2006)]. While the new method has been successful in producing the decay rates of heteronuclear diatomic clusters, it cannot be applied to systems possessing inversion symmetry, e.g., to homonuclear diatoms, due to delocalization of the molecular orbitals involved in the decay processes. In the present work, we show that the Wigner-Weisskopf theory of the decay of inner-valence-excited states can be generalized to systems with inversion symmetry using a technique of adapted final states [J. Chem. Phys. 125, 094107 (2006)]. The same technique can be employed when going beyond the Wigner-Weisskopf theory. We consider the experimentally relevant case of competing resonant interatomic Coulombic decay and autoionization in neon dimer and calculate the rates of these processes for a series of inner-valence-excited states which has been measured by Aoto et al. [Phys. Rev. Lett. 97, 243401 (2006)].}
    BibTeX:
    @article{Kopelke09,
      author = {Kopelke, S. and Gokhberg, K. and Cederbaum, L. S. and Averbukh, V.},
      title = {{Calculation of resonant interatomic Coulombic decay widths of inner-valence-excited states delocalized due to inversion symmetry}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2009},
      volume = {130},
      issue = {14},
      pages = {144103},
      numpages = {9},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.3109988}
    }
    
    K. Gokhberg & L.S. Cederbaum Environment assisted electron capture 2009 J. Phys. B: Atomic, Molecular and Optical Physics
    42, 231001 
    article
    theory
    DOI
     
    Abstract: {Electron capture by isolated atoms and ions proceeds by photorecombination. In this process, a species captures a free electron by emitting a photon which carries away the excess energy. It is shown here that in the presence of an environment a competing non-radiative electron capture process can take place due to long range electron correlation. In this interatomic (intermolecular) process the excess energy is transferred to neighbouring species. The asymptotic expression for the cross section of this process is derived. We demonstrate by explicit examples that under realizable conditions, the cross section of this interatomic process can clearly dominate that of photorecombination.}
    BibTeX:
    @article{Gokhberg09,
      author = {Gokhberg, K. and Cederbaum, L. S.},
      title = {{Environment assisted electron capture}},
      journal = {J. Phys. B: Atomic, Molecular and Optical Physics},
      year = {2009},
      volume = {42},
      issue = {23},
      pages = {231001},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1088/0953-4075/42/23/231001}
    }
    
    V. Averbukh & P. Kolorenč Collective Interatomic Decay of Multiple Vacancies in Clusters 2009 Phys. Rev. Lett.
    103, 183001 
    article
    theory
    DOI
     
    Abstract: {We predict that inner-shell ionization of more than one atom (or molecule) in a cluster, e.g., by intense free-electron laser radiation, can lead to an interatomic decay process in which the formed vacancy states decay simultaneously, while a neighboring neutral species is ionized. This collective decay phenomenon can be regarded as a transfer of two or more virtual photons from the ionized cluster units to a neutral one. Simulations of collective decay in (4s-1,4s-1) (Kr+)2Ar show that the two-virtual-photon process can be competitive with the dissociative nuclear dynamics of the doubly ionized cluster. Generality of the collective interatomic decay is discussed. }
    BibTeX:
    @article{Averbukh09_1,
      author = {Averbukh, V. and Kolorenč, P.},
      title = {{Collective Interatomic Decay of Multiple Vacancies in Clusters}},
      journal = {Phys. Rev. Lett.},
      publisher = {APS},
      year = {2009},
      volume = {103},
      issue = {18},
      pages = {183001},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.103.183001}
    }
    
    O. Vendrell, S.D. Stoychev & L.S. Cederbaum Generation of highly damaging H2O+ radicals by inner valence shell ionization of water 2010 ChemPhysChem
    11, 1006 
    article
    theory
    DOI
     
    Abstract: {Bye bye friend: Water molecules surround all biological structures. Inner-valence ionization of water, followed by intermolecular Coulombic decay, generates two water radical cations in close proximity. The two fragments strongly repel each other and quickly separate, gaining a large amount of translational and rotational energy}
    BibTeX:
    @article{Vendrell10,
      author = {Vendrell, O. and Stoychev, S. D. and Cederbaum, L. S. },
      title = {{Generation of highly damaging H2O+ radicals by inner valence shell ionization of water }},
      journal = {ChemPhysChem},
      year = {2010},
      volume = {11},
      issue = {5},
      pages = {1006},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1002/cphc.201000034}
    }
    
    E. Faßhauer, N.V. Kryzhevoi & M. Pernpointner Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Xe: A four-component relativistic treatment 2010 J. Chem. Phys.
    133, 014303 
    article
    theory
    DOI
     
    Abstract: {Electronic decay of the inner-valence Ar 3s-1 vacancy is energetically forbidden in an isolated argon atom and in all rare gas dimers where argon is present. However, if an argon atom has at least two suitable rare gas atoms in its neighborhood, the Ar 3s-1 vacancy may decay electronically via an electron transfer mediated decay (ETMD) mechanism. An ArXe2 cluster is considered in the present paper as an example of such systems. The single and double ionization spectra of different ArXe2 isomers as well as of homonuclear Ar2 and Xe2 and heteronuclear ArXe clusters have been calculated by means of propagator methods to reveal possible electronic decay channels. A four-component version of the one-particle propagator utilizing the Dirac-Coulomb Hamiltonian was employed to obtain the single ionization potentials of the clusters studied. Hereby electron correlation, scalar relativistic effects, and spin-orbit couplings are described in a consistent manner. A two-particle propagator in its one-component form, in conjunction with effective core potentials to account consistently for correlation and scalar relativistic effects, was used to calculate the double ionization potentials. ETMD is shown to be the only possible electronic decay process of the Ar 3s-1 vacancy in the ArXe2 cluster. In clusters with more Xe atoms, alternative electronic decay mechanisms may appear.}
    BibTeX:
    @article{Fasshauer10,
      author = {Faßhauer, E. and Kryzhevoi, N. V. and Pernpointner, M.},
      title = {{Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Xe: A four-component relativistic treatment}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2010},
      volume = {133},
      issue = {1},
      pages = {014303},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.3462246}
    }
    
    S.D. Stoychev, A.I. Kuleff & L.S. Cederbaum On the intermolecular Coulombic decay of singly and doubly ionized states of water dimer 2010 J. Chem. Phys.
    133, 154307 
    article
    theory
    DOI
     
    Abstract: {A semiquantitative study of the intermolecular Coulombic decay (ICD) of singly and doubly ionized water dimer has been carried out with the help of ab initio computed ionization spectra and potential energy curves (PECs). These PECs are particular cuts through the (H2O)2, (H2O)2+, and (H2O)2++ hypersurfaces along the distance between the two oxygen atoms. A comparison with the recently published experimental data for the ICD in singly ionized water dimers [ T. Jahnke, H. Sann, T. Havermeier et al., Nat. Phys. 6, 139 (2010) ] and in large water clusters [ M. Mucke, M. Braune, S. Barth et al., Nat. Phys. 6, 143 (2010) ] shows that such a simplified description in which the internal degrees of freedom of the water molecules are frozen gives surprisingly useful results. Other possible decay channels of the singly ionized water dimer are also investigated and the influence of the H-atom participating in the hydrogen bond on the spectra of the proton-donor and proton-acceptor molecules in the dimer is discussed. Importantly, the decay processes of one-site dicationic states of water dimer are discussed and an estimate of the ICD-electron spectra is made. More than 33% of the dications produced by Auger decay are found to undergo ICD. The qualitative results show that the ICD following Auger decay in water is also expected to be an additional source of low-energy electrons proven to be extremely important for causing damages to living tissues.}
    BibTeX:
    @article{Stoychev10,
      author = {Stoychev, S. D. and Kuleff, A. I. and Cederbaum, L. S.},
      title = {{On the intermolecular Coulombic decay of singly and doubly ionized states of water dimer}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2010},
      volume = {133},
      issue = {15},
      pages = {154307},
      numpages = {15},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.3499317}
    }
    
    K. Gokhberg, S. Kopelke, N.V. Kryzhevoi, P. Kolorenč & L.S. Cederbaum Dependence of interatomic decay widths on the symmetry of the decaying state: Analytical expressions and ab initio results 2010 Phys. Rev. A
    81, 013417 
    article
    theory
    DOI
     
    Abstract: {In this article, we investigate the dependence of interatomic Coulombic decay widths on the symmetry of the decaying state. In this type of decay, excited, ionized, and doubly ionized states of an atom or molecule can efficiently relax by ionizing their environment. We concentrate on an atom A and a neighboring atom B and consider such excited, ionized, or doubly ionized states of A that decay by emitting a single photon if A were an isolated atom. Analytical expressions for the various widths are derived for large interatomic distances R. A pronounced dependence of the widths on the symmetry properties of the decaying state is found. This dependence at large R is related to the dependence of the interaction energy of two classical dipoles on their mutual orientation. Comparison with precise ab initio calculations shows that the analytical results hold well at large R, while they deviate from the ab initio values at smaller R due to the effect of orbital overlap.}
    BibTeX:
    @article{Gokhberg10_1,
      author = {Gokhberg, K. and Kopelke, S. and Kryzhevoi, N. V. and Kolorenč, P. and Cederbaum, L. S.},
      title = {{Dependence of interatomic decay widths on the symmetry of the decaying state: Analytical expressions and ab initio results }},
      journal = {Phys. Rev. A},
      publisher = {AIP},
      year = {2010},
      volume = {81},
      issue = {1},
      pages = {013417},
      numpages = {12},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.81.013417}
    }
    
    K. Gokhberg & L.S. Cederbaum Interatomic Coloumbic electron capture 2010 Phys. Rev. A
    82, 052707 
    article
    theory
    DOI
     
    Abstract: {In a previous publication [K. Gokhberg and L. S. Cederbaum, J. Phys. B 42, 231001 (2009)] we presented the interatomic Coulombic electron capture process -- an efficient electron capture mechanism by atoms and ions in the presence of an environment. In the present work we derive and discuss the mechanism in detail. We demonstrate thereby that this mechanism belongs to a family of interatomic electron capture processes driven by electron correlation. In these processes the excess energy released in the capture event is transferred to the environment and used to ionize (or to excite) it. This family includes the processes where the capture is into the lowest or into an excited unoccupied orbital of an atom or ion and proceeds in step with the ionization (or excitation) of the environment, as well as the process where an intermediate autoionizing excited resonance state is formed in the capturing center which subsequently deexcites to a stable state transferring its excess energy to the environment. Detailed derivation of the asymptotic cross sections of these processes is presented. The derived expressions make clear that the environment assisted capture processes can be important for many systems. Illustrative examples are presented for a number of model systems for which the data needed to construct the various capture cross sections are available in the literature.}
    BibTeX:
    @article{Gokhberg10_2,
      author = {Gokhberg, K. and Cederbaum, L. S.},
      title = {{Interatomic Coloumbic electron capture}},
      journal = {Phys. Rev. A},
      publisher = {AIP},
      year = {2010},
      volume = {82},
      issue = {5},
      pages = {052707},
      numpages = {14},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.82.052707}
    }
    
    P. Kolorenč, N.V. Kryzhevoi, N. Sisourat & L.S. Cederbaum Interatomic Coulombic decay in a He dimer: Ab initio potential energy curves and decay widths 2010 Phys. Rev. A
    82, 013422 
    article
    theory
    DOI
     
    Abstract: {The energy gained by either of the two helium atoms in a helium dimer through simultaneous ionization and excitation can be efficiently transferred to the other helium atom, which then ionizes. The respective relaxation process called interatomic Coulombic decay (ICD) is the subject of the present paper. Specifically, we are interested in ICD of the lowest of the ionized excited states, namely, the He+(n=2)He states, for which we calculated the relevant potential-energy curves and the interatomic decay widths. The full-configuration interaction method was used to obtain the potential-energy curves. The decay widths were computed by utilizing the Fano ansatz, Green's-function methods, and the Stieltjes imaging technique. The behavior of the decay widths with the interatomic distance is examined and is elucidated, whereby special emphasis is given to the asymptotically large interatomic separations. Our calculations show that the electronic ICD processes dominate over the radiative decay mechanisms over a wide range of interatomic distances. The ICD in the helium dimer has recently been measured by Havermeier et al. [Phys. Rev. Lett. 104, 133401 (2010)]. The impact of nuclear dynamics on the ICD process is extremely important and is discussed by Sisourat et al. [Nat. Phys. 6, 508 (2010)] based on the ab initio data computed in the present paper.}
    BibTeX:
    @article{Kolorenc10,
      author = {Kolorenč, P. and Kryzhevoi, N. V. and Sisourat, N. and Cederbaum, L. S.},
      title = {{Interatomic Coulombic decay in a He dimer: Ab initio potential energy curves and decay widths }},
      journal = {Phys. Rev. A},
      publisher = {AIP},
      year = {2010},
      volume = {82},
      issue = {1},
      pages = {013422},
      numpages = {6},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.82.013422}
    }
    
    N. Sisourat, N.V. Kryzhevoi, P. Kolorenč, S. Scheit & L.S. Cederbaum Impact of nuclear dynamics on interatomic Coulombic decay in a He dimer 2010 Phys. Rev. A
    82, 053401 
    article
    theory
    DOI
     
    Abstract: {After simultaneous ionization and excitation of one helium atom within the giant weakly bound helium dimer, the excited ion can relax via interatomic Coulombic decay (ICD) and the excess energy is transferred to ionize the neighboring helium atom. We showed [Sisourat et al. Nature Phys. 6, 508 (2010)] that the distributions of the kinetic energy released by the two ions reflect the nodal structures of the ICD-involved vibrational wave functions. We also demonstrated that energy transfer via ICD between the two helium atoms can take place over more than 14 Å. We report here a more detailed analysis of the ICD process and of the impact of the nuclear dynamics on the electronic decay. Nonadiabatic effects during the ICD process and the accuracy of the potential energy curve of helium dimer and of the computed decay rates are also investigated.}
    BibTeX:
    @article{Sisourat10_2,
      author = {Sisourat, N. and Kryzhevoi, N. V. and Kolorenč, P. and Scheit, S. and Cederbaum, L. S.},
      title = {{Impact of nuclear dynamics on interatomic Coulombic decay in a He dimer }},
      journal = {Phys. Rev. A},
      publisher = {AIP},
      year = {2010},
      volume = {82},
      issue = {5},
      pages = {053401},
      numpages = {8},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.82.053401}
    }
    
    A.B. Voitkiv & B. Najjari Two-center dielectronic recombination and resonant photoionization 2010 Phys. Rev. A
    82, 052708 
    article
    theory
    DOI
     
    Abstract: {We consider radiative recombination and photoionization in an atomic system, which consists of two subsystems, A and B. These subsystems are well separated in space and it is supposed that A has a lower ionization potential. In such a case photoionization of A and recombination of an incident electron with A+ can be strongly influenced, via two-center electron-electron correlations, by resonant electron dipole transitions induced in B. A theoretical description of these two-center resonant dielectronic processes is presented. }
    BibTeX:
    @article{Voitkiv10,
      author = {Voitkiv, A. B. and Najjari, B. },
      title = {{Two-center dielectronic recombination and resonant photoionization}},
      journal = {Phys. Rev. A},
      year = {2010},
      volume = {82},
      issue = {5},
      pages = {052708},
      numpages = {9},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.82.052708}
    }
    
    V. Averbukh, U. Saalmann & J.M. Rost Suppression of exponential electronic decay in a charged environment 2010 Phys. Rev. Lett.
    104, 233002 
    article
    theory
    DOI
     
    Abstract: {Inner-shell ionization of atoms and molecules leads to the creation of highly excited ionic states that often decay by electron emission. The dynamics of the decay is usually assumed to be exponential and the process is characterized by a decay rate. Here we show that in a multiply ionized cluster created by interaction with a high-intensity free-electron laser (FEL) radiation, trapping of the emitted electron by the neighboring ions changes the character of the decay dynamics qualitatively to the extent that it can become oscillatory instead of exponential. Implications of the predicted effect on Coster-Kronig and interatomic Coulombic decay processes induced by FELs are investigated. }
    BibTeX:
    @article{Averbukh10_1,
      author = {Averbukh, V. and Saalmann, U. and Rost, J. M. },
      title = {{Suppression of exponential electronic decay in a charged environment}},
      journal = {Phys. Rev. Lett.},
      publisher = {APS},
      year = {2010},
      volume = {104},
      issue = {23},
      pages = {233002},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.104.233002}
    }
    
    A.I. Kuleff, K. Gokhberg, S. Kopelke & L.S. Cederbaum Ultrafast Interatomic Electronic Decay in Multiply Excited Clusters 2010 Phys. Rev. Lett.
    105, 043004 
    article
    theory
    DOI
     
    Abstract: {An ultrafast mechanism belonging to the family of interatomic Coulombic decay (ICD) phenomena is proposed. When two excited species are present, an ultrafast energy transfer can take place bringing one of them to its ground state and ionizing the other one. It is shown that if large homoatomic clusters are exposed to an ultrashort and intense laser pulse whose photon energy is in resonance with an excitation transition of the cluster constituents, the large majority of ions will be produced by this ICD mechanism rather than by two-photon ionization. A related collective-ICD process that is operative in heteroatomic systems is also discussed.}
    BibTeX:
    @article{Kuleff10,
      author = {Kuleff, A. I. and Gokhberg, K. and Kopelke, S. and Cederbaum, L. S.},
      title = {{Ultrafast Interatomic Electronic Decay in Multiply Excited Clusters }},
      journal = {Phys. Rev. Lett.},
      publisher = {AIP},
      year = {2010},
      volume = {105},
      issue = {4},
      pages = {043004},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.105.043004}
    }
    
    C. Müller, A.B. Voitkiv, J.R. Crespo López-Urrutia & Z. Harman Strongly Enhanced Recombination via Two-Center Electronic Correlations 2010 Phys. Rev. Lett.
    104, 233202 
    article
    theory
    DOI
     
    Abstract: {In the presence of a neighboring atom, electron-ion recombination can proceed resonantly via excitation of an electron in the atom, with subsequent relaxation through radiative decay. It is shown that this two-center dielectronic process can largely dominate over single-center radiative recombination at internuclear distances as large as several nanometers. The relevance of the predicted process is demonstrated by using examples of water-dissolved alkali cations and warm dense matter. }
    BibTeX:
    @article{Mueller10,
      author = {Müller, C. and Voitkiv, A. B. and Crespo López-Urrutia, J. R. and Harman, Z.},
      title = {{Strongly Enhanced Recombination via Two-Center Electronic Correlations}},
      journal = {Phys. Rev. Lett.},
      publisher = {APS},
      year = {2010},
      volume = {104},
      issue = {23},
      pages = {233202},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.104.233202}
    }
    
    B. Najjari, A.B. Voitkiv & C. Müller Two-Center Resonant Photoionization 2010 Phys. Rev. Lett.
    105, 153002 
    article
    theory
    DOI
     
    Abstract: {Photoionization of an atom A, in the presence of a neighboring atom B, can proceed both directly and via resonant excitation of B with subsequent energy transfer to A through two-center electron-electron correlation. We show that in such a case the photoionization process can be very strongly enhanced and acquire interesting characteristic features, both in its time development and the electron spectrum.}
    BibTeX:
    @article{Najjari10,
      author = {Najjari, B. and Voitkiv, A. B. and Müller, C. },
      title = {{Two-Center Resonant Photoionization}},
      journal = {Phys. Rev. Lett.},
      year = {2010},
      volume = {105},
      issue = {15},
      pages = {153002},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.105.153002}
    }
    
    C.P. Schwartz, S. Fatehi, R.J. Saykally & D. Prendergast Importance of Electronic Relaxation for Inter-Coulombic Decay in Aqueous Systems 2010 Phys. Rev. Lett.
    105, 198102 
    article
    theory
    DOI
     
    Abstract: {Inspired by recent photoelectron spectroscopy experiments on hydroxide solutions, we have examined the conditions necessary for enhanced (and, in the case of solutions, detectable) inter-Coulombic decay (ICD)-Auger emission from an atomic site other than that originally excited. We present general guidelines, based on energetic and spatial overlap of molecular orbitals, for this enhancement of inter-Coulombic decay-based energy transfer in solutions. These guidelines indicate that this decay process should be exhibited by broad classes of biomolecules and suggest a design criterion for targeted radiooncology protocols. Our findings show that photoelectron spectroscopy cannot resolve the current hydroxide coordination controversy.}
    BibTeX:
    @article{Schwartz10,
      author = {Schwartz, C. P. and Fatehi, S. and Saykally, R. J. and Prendergast, D.},
      title = {{Importance of Electronic Relaxation for Inter-Coulombic Decay in Aqueous Systems}},
      journal = {Phys. Rev. Lett.},
      year = {2010},
      volume = {105},
      issue = {19},
      pages = {198102},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.105.198102}
    }
    
    N.V. Kryzhevoi & L.S. Cederbaum Using pH Value To Control Intermolecular Electronic Decay 2011 Angew. Chem. Int. Ed.
    50, 1306 
    article
    theory
    DOI
     
    Abstract: {pH deed: Intermolecular Coulombic decay (ICD) is an ultrafast relaxation pathway of a highly excited system. A theoretical investigation of ammonia dimers and trimers shows that the ICD efficiency is regulated by protonation or deprotonation. Varying the ICD rate by changing the environmental pH value provides a control over the relaxation dynamics.}
    BibTeX:
    @article{Kryzhevoi11_1,
      author = {Kryzhevoi, N. V. and Cederbaum, L. S.},
      title = {{Using pH Value To Control Intermolecular Electronic Decay}},
      journal = {Angew. Chem. Int. Ed.},
      year = {2011},
      volume = {50},
      issue = {6},
      pages = {1306},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1002/anie.201004446}
    }
    
    S.D. Stoychev, A.I. Kuleff & L.S. Cederbaum Intermolecular Coulombic Decay in Small Biochemically Relevant Hydrogen-Bonded Systems 2011 J. Am. Chem. Soc.
    133, 6817 
    article
    theory
    DOI
     
    Abstract: {Intermolecular Coulombic decay (ICD) is a very fast and efficient relaxation pathway of ionized and excited molecules in environment. The ICD and related phenomena initiated by inner-valence ionization are explored for H2O···HCHO, H2O···H2CNH, H2O···NH3, NH3···H2O, H2O···H2S, H2S···H2O, and H2O···H2O (p-donor···p-acceptor). This set of small hydrogen-bonded systems contains seven types of hydrogen bonding, which are typical for biochemistry, and thus its investigation provides insight into the processes that can take place in living tissues. In particular, an estimate of the ICD in biosystems interacting with water (their usual medium) is made. This decay mode is expected to be a source of low-energy electrons proven to be of extreme genotoxic nature. For the purpose of our study, we have used high-precision ab initio methods in optimizing the geometries and computing the single- and double-ionization spectra of formaldehyde−, formaldimine−, ammonia−, hydrogen sulfide−, and water−water complexes. The energy range of the emitted ICD electrons, as well as the kinetic energy of the dissociating ions produced by ICD, is also reported.}
    BibTeX:
    @article{Stoychev11,
      author = {Stoychev, S. D. and Kuleff, A. I. and Cederbaum, L. S.},
      title = {{Intermolecular Coulombic Decay in Small Biochemically Relevant Hydrogen-Bonded Systems}},
      journal = {J. Am. Chem. Soc.},
      year = {2011},
      volume = {133},
      issue = {17},
      pages = {6817},
      numpages = {8},
      note = {theory},
      doi = {http://dx.doi.org/10.1021/ja200963y}
    }
    
    A. Bande, K. Gokhberg & L.S. Cederbaum Dynamics of interatomic Coulombic decay in quantum dots 2011 J. Chem. Phys.
    135, 144112 
    article
    theory
    DOI
     
    Abstract: {In this work we demonstrate that the interatomic Coulombic decay (ICD), an ultrafast electron relaxation process known for atoms and molecules, is possible in general binding potentials. We used the multiconfiguration time-dependent Hartree method for fermions to study ICD in real time in a two-electron model system of two potential wells. Two decay channels were identified and analyzed by using the box stabilization analysis as well as by evaluating the autocorrelation function and measuring the outgoing electron flux during time-propagations. The total and partial ICD widths of an excited state localized in one potential well as a function of the distance between the two potentials was obtained. Finally, we discuss the results with a view to a possible application of ICD in quantum dot technology.}
    BibTeX:
    @article{Bande11,
      author = {Bande, A. and Gokhberg, K. and Cederbaum, L. S. },
      title = {{Dynamics of interatomic Coulombic decay in quantum dots}},
      journal = {J. Chem. Phys.},
      year = {2011},
      volume = {135},
      issue = {14},
      pages = {144112},
      numpages = {13},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.3646205}
    }
    
    S. Kopelke, K. Gokhberg, V. Averbukh, F. Tarantelli & L.S. Cederbaum Ab initio interatomic decay widths of excited states by applying Stieltjes imaging to Lanczos pseudospectra 2011 J. Chem. Phys.
    134, 094107 
    article
    theory
    DOI
     
    Abstract: {Electronically excited states of atoms and molecules in an environment may decay in interatomic processes by transferring excess energy to neighboring species and ionizing them. The corresponding interatomic decay width is the most important characteristic of the decay allowing to calculate its efficiency and the final states' distribution. In this paper we present calculations of interatomic widths by the Fano-Stieltjes method applied to Lanczos pseudospectra, which has been previously shown to provide accurate autoionization widths in atoms and molecules. The use of Lanczos pseudospectra allows one to avoid the full diagonalization bottleneck and makes the method applicable to larger systems. We apply the present method to the calculation of interatomic decay widths in NeMg, NeAr and HCN·Mgn, n = 1, 2 clusters. The results are compared with widths obtained analytically and by other ab initio methods where available.}
    BibTeX:
    @article{Kopelke11,
      author = {Kopelke, S. and Gokhberg, K. and Averbukh, V. and Tarantelli, F. and Cederbaum, L. S.},
      title = {{Ab initio interatomic decay widths of excited states by applying Stieltjes imaging to Lanczos pseudospectra}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2011},
      volume = {134},
      issue = {9},
      pages = {094107},
      numpages = {11},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.3558739}
    }
    
    V. Averbukh, Ph.V. Demekhin, P. Kolorenč, S. Scheit, S.D. Stoychev, A.I. Kuleff, Y.-C. Chiang, K. Gokhberg, S. Kopelke, N. Sisourat & L.S. Cederbaum Interatomic electronic decay processes in singly and multiply ionized clusters 2011 J. Electron Spectrosc. Relat. Phenom.
    183, 36 
    article
    theory
    DOI
     
    Abstract: {Since their theoretical prediction in 1997, interatomic (intermolecular) Coulombic decay (ICD) and related processes have been in the focus of intensive theoretical and experimental research. The spectacular progress in this direction has been stimulated both by the fundamental importance of the discovered electronic decay phenomena and by the exciting possibility of their practical application, for example in spectroscopy of interfaces. Interatomic decay phenomena take place in inner-shell-ionized clusters due to electronic correlation between two or more cluster constituents. These processes lead to the decay of inner-shell vacancies by electron emission and often also to disintegration of the resulting multiply ionized cluster. Here we review the recent progress in the study of interatomic decay phenomena in singly and multiply ionized clusters.}
    BibTeX:
    @article{Averbukh11,
      author = {Averbukh, V. and Demekhin, Ph. V. and Kolorenč, P. and Scheit, S. and Stoychev, S. D. and Kuleff, A. I. and Chiang, Y.-C. and Gokhberg, K. and Kopelke, S. and Sisourat, N. and Cederbaum, L. S.},
      title = {{Interatomic electronic decay processes in singly and multiply ionized clusters}},
      journal = {J. Electron Spectrosc. Relat. Phenom.},
      year = {2011},
      volume = {183},
      issue = {1-3},
      pages = {36},
      numpages = {12},
      note = {theory},
      doi = {http://dx.doi.org/10.1016/j.elspec.2010.03.003}
    }
    
    A.V. Korol & A.V. Solov'yov Vacancy decay in endohedral atoms: the role of an atom's non-central position 2011 J. Phys. B: Atomic, Molecular and Optical Physics
    44, 085001 
    article
    theory
    DOI
     
    Abstract: {We demonstrate that the Auger decay rate in an endohedral atom is very sensitive to the atom's location in the fullerene cage. Two additional decay channels appear in an endohedral system: (a) the channel due to the change in the electric field at the atom caused by the dynamic polarization of the fullerene electron shell by the Coulomb field of the vacancy and (b) the channel within which the released energy is transferred to the fullerene electron via the Coulomb interaction. The relative magnitude of the correction terms is dependent not only on the position of the doped atom but also on the transition energy ω Additional enhancement of the decay rate appears for transitions whose energies are in the vicinity of the fullerene surface plasmons energies of high multipolarity. It is demonstrated that in many cases the additional channels can dominate the direct Auger decay resulting in pronounced broadening of the atomic emission lines. The case study, carried out for Sc2+@C806-, shows that narrow autoionizing resonances in an isolated Sc2+ within the range ω = 30-45 eV are dramatically broadened if the ion is located strongly off the centre. Using the developed model, we carry out the quantitative analysis of the photoionization spectrum for the endohedral complex Sc3N@C80 and demonstrate that the additional channels are partly responsible for the strong modification of the photoionization spectrum profile detected experimentally by Müller et al (2007 J. Phys.: Conf. Ser. 88 012038).}
    BibTeX:
    @article{Korol11,
      author = {Korol, A. V. and Solov'yov, A. V.},
      title = {{Vacancy decay in endohedral atoms: the role of an atom's non-central position}},
      journal = {J. Phys. B: Atomic, Molecular and Optical Physics},
      year = {2011},
      volume = {44},
      issue = {8},
      pages = {085001},
      numpages = {17},
      note = {theory},
      doi = {http://dx.doi.org/10.1088/0953-4075/44/8/085001}
    }
    
    N.V. Kryzhevoi & L.S. Cederbaum Nonlocal Effects in the Core Ionization and Auger Spectra of Small Ammonia Clusters 2011 J. Phys. Chem. B
    115, 5441 
    article
    theory
    DOI
     
    Abstract: {X-ray photoelectron and Auger spectroscopies are well-suited for exploring the chemical state of a selected system. Chemical shifts of electronic transitions and line broadening in the respective spectra contain a wealth of information on the interaction of the core ionized system with its local environment. The presence of neighbors in the vicinity of the core ionized system is responsible for a number of other remarkable effects such as charge-transfer satellites in core ionization spectra and intermolecular electronic transitions in Auger spectra. In addition, due to the environment, some electronic states resulting from Auger decay may further decay electronically via the intermolecular Coulombic decay mechanism. This decay by emission of an electron would be impossible if the core ionized system were isolated. All of the above phenomena happen in the small ammonia clusters whose core ionization and Auger spectra were computed from first principles and are discussed in the present paper.}
    BibTeX:
    @article{Kryzhevoi11_2,
      author = {Kryzhevoi, N. V. and Cederbaum, L. S.},
      title = {{Nonlocal Effects in the Core Ionization and Auger Spectra of Small Ammonia Clusters}},
      journal = {J. Phys. Chem. B},
      year = {2011},
      volume = {115},
      issue = {18},
      pages = {5441},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1021/jp109920p}
    }
    
    M. Pernpointner, A.I. Kuleff & L.S. Cederbaum Tracing Ultrafast Electron Dynamics by Modern Propagator Approaches 2011 Modeling of Molecular Properties
    , 65 
    inbook
    theory
    DOI
     
    Abstract: { }
    BibTeX:
    @inbook{Pernpointner11,
      author = {Pernpointner, M. and Kuleff, A. I. and Cederbaum, L. S.},
      title = {{Tracing Ultrafast Electron Dynamics by Modern Propagator Approaches}},
      journal = {Modeling of Molecular Properties},
      publisher = {Wiley-VCH Verlag},
      year = {2011},
      pages = {65},
      numpages = {11},
      note = {theory},
      doi = {http://dx.doi.org/10.1002/9783527636402.ch5}
    }
    
    C. Müller, M.A. Macovei & A.B. Voitkiv Collectively enhanced resonant photoionization in a multiatom ensemble 2011 Phys. Rev. A
    84, 055401 
    article
    theory
    DOI
     
    Abstract: {Photoionization of an atom via interatomic correlations to N neighboring atoms may be strongly enhanced due to constructive interference of quantum pathways. The ionization proceeds via resonant photoexcitation of a neighbor atom and subsequent interatomic Coulombic decay. The enhancement can scale with N2, leading to "superenhanced photoionization"}
    BibTeX:
    @article{Mueller11_2,
      author = {Müller, C. and Macovei, M. A. and Voitkiv, A. B.},
      title = {{Collectively enhanced resonant photoionization in a multiatom ensemble}},
      journal = {Phys. Rev. A},
      year = {2011},
      volume = {84},
      issue = {5},
      pages = {055401},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.84.055401}
    }
    
    A.B. Voitkiv & B. Najjari Resonant photoionization in a system of two nonidentical atoms 2011 Phys. Rev. A
    84, 013415 
    article
    theory
    DOI
     
    Abstract: {We consider one-photon ionization in a system consisting of two different atoms, A and B, which are well separated in space. In such a case, photoionization of the atom with a lower ionization potential can be very strongly influenced, via two-center electron-electron correlations, by resonant electron dipole transitions induced in the other atom. We present a detailed consideration of this resonant photoionization process and discuss a number of effects that are inherent to it.}
    BibTeX:
    @article{Voitkiv11,
      author = {Voitkiv, A. B. and Najjari, B. },
      title = {{Resonant photoionization in a system of two nonidentical atoms}},
      journal = {Phys. Rev. A},
      year = {2011},
      volume = {84},
      issue = {1},
      pages = {013415},
      numpages = {8},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.82.052708}
    }
    
    I. Cherkes & N. Moiseyev Electron relaxation in quantum dots by the interatomic Coulombic decay mechanism 2011 Phys. Rev. B
    83, 113303 
    article
    theory
    DOI
     
    Abstract: {Electron relaxation in quantum dot (QD) systems a has significant impact on QD optoelectronic devices such as lasers, photodetectors and solar cells. Several different fundamental mechanisms are known. In this Brief Report we propose another possible relaxation mechanism which is based on the interatomic Coulombic decay (ICD) mechanism first predicted by Cederbaum and his coworkers in 1997 and has been recently observed in atomic van der Waals and in hydrogen-bonded molecular clusters. We show that the electron relaxation in a quantum dot dimer due to the ICD mechanism is on a picoseconds timescale. This mechanism enables us to design IR photodetectors which are extremely efficient for ultraweak radiation with a specific wavelength.}
    BibTeX:
    @article{Cherkes11,
      author = {Cherkes, I. and Moiseyev, N.},
      title = {{Electron relaxation in quantum dots by the interatomic Coulombic decay mechanism}},
      journal = {Phys. Rev. B},
      year = {2011},
      volume = {83},
      issue = {11},
      pages = {113303},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevB.83.113303}
    }
    
    Y.-C. Chiang, F. Otto, H.-D. Meyer & L.S. Cederbaum Interrelation between the distributions of kinetic energy release and emitted electron energy following the decay of electronic states 2011 Phys. Rev. Lett.
    107, 173001 
    article
    theory
    DOI
     
    Abstract: {In an electronic decay process followed by fragmentation the kinetic energy release and electron spectra can be measured. Classically they are the mirror image of each other, a fact which is often used in practice. Quantum expressions are derived for both spectra and analyzed. It is demonstrated that these spectra carry complementary quantum information and are related to the nuclear dynamics in different participating electronic states. Illustrative examples show that the classical picture of a mirror image can break down and shed light on the underlying physics.}
    BibTeX:
    @article{Chiang11,
      author = {Chiang, Y.-C. and Otto, F. and Meyer, H.-D. and Cederbaum, L. S. },
      title = {{Interrelation between the distributions of kinetic energy release and emitted electron energy following the decay of electronic states}},
      journal = {Phys. Rev. Lett.},
      year = {2011},
      volume = {107},
      issue = {17},
      pages = {173001},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.107.173001}
    }
    
    Ph.V. Demekhin, S.D. Stoychev, A.I. Kuleff & L.S. Cederbaum Exploring interatomic coulombic decay by free electron lasers 2011 Phys. Rev. Lett.
    107, 273002 
    article
    theory
    DOI
     
    Abstract: {To exploit the high intensity of laser radiation, we propose to select frequencies at which single-photon absorption is of too low energy and two or more photons are needed to produce states of an atom that can undergo interatomic Coulombic decay (ICD) with its neighbors. For Ne2 it is explicitly demonstrated that the proposed multiphoton absorption scheme is much more efficient than schemes used until now, which rely on single-photon absorption. Extensive calculations on Ne2 show how the low-energy ICD electrons and Ne+ pairs are produced for different laser intensities and pulse durations. At higher intensities the production of Ne+ pairs by successive ionization of the two atoms becomes competitive and the respective emitted electrons interfere with the ICD electrons. It is also shown that a measurement after a time delay can be used to determine the contribution of ICD even at high laser intensity.}
    BibTeX:
    @article{Demekhin11,
      author = {Demekhin, Ph. V. and Stoychev, S. D. and Kuleff, A. I. and Cederbaum, L. S. },
      title = {{Exploring interatomic coulombic decay by free electron lasers}},
      journal = {Phys. Rev. Lett.},
      year = {2011},
      volume = {107},
      issue = {27},
      pages = {273002},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.107.273002}
    }
    
    C. Müller & A.B. Voitkiv Resonant two-photon single ionization of two atoms 2011 Phys. Rev. Lett.
    107, 013001 
    article
    theory
    DOI
     
    Abstract: {Resonant two-photon single ionization in a system consisting of two spatially well-separated identical atoms is studied. Because of two-center electron-electron correlations, the ionization may also proceed through photoexcitation of both atoms with subsequent interatomic Coulombic decay. We show that this channel may qualitatively change the dependence of the photoionization on the field intensity as well as the spectra of emitted electrons.}
    BibTeX:
    @article{Mueller11_1,
      author = {Müller, C. and Voitkiv, A. B. },
      title = {{Resonant two-photon single ionization of two atoms}},
      journal = {Phys. Rev. Lett.},
      year = {2011},
      volume = {107},
      issue = {1},
      pages = {013001},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.107.013001}
    }
    
    V. Averbukh & P. Kolorenc Electronic Decay in Multiply Charged Polyatomic Systems 2012 Advances in Quantum Chemistry
    63, 309 
    inbook
    theory
    DOI
     
    Abstract: {Inner-shell ionization of atoms, molecules, and clusters often leads to creation of highly excited ionic states that are embedded into double (or even multiple) ionization continua and decay by electron emission. The most common electronic decay process triggered by core ionization is known as Auger effect. The dynamics of the Auger decay is usually assumed to be exponential, and the process is characterized by a decay rate. The advent of the high-intensity x-ray free-electron lasers and their envisaged applications in molecular imaging have made it necessary to consider Auger-type processes in polyatomic systems under conditions of multiple ionization, both in the core and in the valence shells. Here, we review our recent theoretical work on the theory of electronic decay in multiply charged molecules and clusters. Particular attention is given to the effects of the spectator vacancies on the Auger decay rates, trapping of the Auger electron in a multiply charged system, and collective decay of two vacancies. }
    BibTeX:
    @inbook{Averbukh12_2,
      author = {Averbukh, V. and Kolorenc, P. },
      title = {{Electronic Decay in Multiply Charged Polyatomic Systems}},
      journal = {Advances in Quantum Chemistry},
      publisher = {Academic Press},
      year = {2012},
      volume = {63},
      pages = {309},
      numpages = {34},
      note = {theory},
      doi = {http://dx.doi.org/10.1016/B978-0-12-397009-1.00006-0}
    }
    
    G. Sansone, T. Pfeifer, K. Simeonidis & A.I. Kuleff Electron Correlation in Real Time 2012 ChemPhysChem
    13, 661 
    article
    theory
    DOI
     
    Abstract: {Electron correlation, caused by the interaction among electrons in a multielectron system, manifests itself in all states of matter. A complete theoretical description of interacting electrons is challenging; different approximations have been developed to describe the fundamental aspects of the correlation that drives the evolution of simple (few-electron systems in atoms/molecules) as well as complex (multielectron wave functions in atoms, molecules, and solids) systems. Electron correlation plays a key role in the relaxation mechanisms that characterize excited states of neutral or ionized atoms and molecules populated by absorption of extreme ultraviolet (XUV) or X-ray radiation. The dynamics of these states can lead to different processes such as Fano resonance and Auger decay in atoms or interatomic Coulombic decay or charge migration in molecules and clusters. Many of these relaxation mechanisms are ubiquitous in nature and characterize the interaction of complex systems, such as biomolecules, adsorbates on surfaces, and hydrogen-bonded clusters, with XUV light. These mechanisms evolve typically on the femtosecond (1 fs=10-15 s) or sub-femtosecond timescale. The experimental availability of few-femtosecond and attosecond (1 as=10-18 s) XUV pulses achieved in the last 10 years offers, for the first time, the opportunity to excite and probe in time these dynamics giving the possibility to trace and control multielectron processes. The generation of ultrashort XUV radiation has triggered the development and application of spectroscopy techniques that can achieve time resolution well into the attosecond domain, thereby offering information on the correlated electronic motion and on the correlation between electron and nuclear motion. A deeper understanding of how electron correlation works could have a large impact in several research fields, such as biochemistry and biology, and trigger important developments in the design and optimization of electronic devices.}
    BibTeX:
    @article{Sansone12,
      author = {Sansone, G. and Pfeifer, T. and Simeonidis, K. and Kuleff, A. I. },
      title = {{Electron Correlation in Real Time}},
      journal = {ChemPhysChem},
      year = {2012},
      volume = {13},
      issue = {3},
      pages = {661},
      numpages = {20},
      note = {theory},
      doi = {http://dx.doi.org/10.1002/cphc.201100528}
    }
    
    V. Averbukh, L.S. Cederbaum, P.V. Demekhin, S. Scheit, P. Kolorenc, Y.C. Chiang, K. Gokhberg, S. Kopelke, N.V. Kryzhevoi, A.I. Kuleff, N. Sisourat & S.D. Stoychev Interatomic Electronic Decay Processes in Clusters 2012 Dynamical Processes in Atomic and Molecular Physics
    , 29 
    inbook
    theory
    DOI
     
    Abstract: {Since their theoretical prediction in 1997, Interatomic (intermolecular) Coulombic Decay (ICD) and related processes have been in the focus of intensive theoretical and experimental research. The spectacular progress in this direction has been stimulated both by the fundamental importance of the discovered electronic decay phenomena and by the exciting possibility of their practical application, for example in spectroscopy of interfaces. Interatomic decay phenomena take place in inner-shellionized and inner-shell-excited clusters due to electronic correlation between two or more cluster constituents. These processes lead to relaxation by electron emission and often also to disintegration of the resulting positively charged cluster. Here we review the recent progress in the study of interatomic decay phenomena in excited, singly and multiply charged clusters. }
    BibTeX:
    @inbook{Averbukh12_1,
      author = {Averbukh, V. and Cederbaum, L. S. and Demekhin, P. V. and Scheit, S. and Kolorenc, P. and Chiang, Y. -C. and Gokhberg, K. and Kopelke, S. and Kryzhevoi, N. V. and Kuleff, A. I. and Sisourat, N. and Stoychev, S. D.},
      title = {{Interatomic Electronic Decay Processes in Clusters}},
      journal = {Dynamical Processes in Atomic and Molecular Physics},
      publisher = {Bentham Science Publishers},
      year = {2012},
      pages = {29},
      numpages = {28},
      note = {theory},
      doi = {http://dx.doi.org/10.2174/97816080524551120101}
    }
    
    E. Surdutovich & A.V. Solov'yov Double strand breaks in DNA resulting from double ionization events 2012 Eur. Phys. J. D: Atomic, Molecular, Optical and Plasma Physics
    66, 206 
    article
    theory
    DOI
     
    Abstract: {A mechanism of double strand breaking in DNA due to the action of two electrons is considered. These are the electrons produced in the vicinity of DNA molecules due to ionization of water molecules with a consecutive emission of two electrons, making such a mechanism possible. The transport of secondary electrons, including the additional electrons, is studied in relation to the assessment of radiation damage due to incident ions. This work is a stage in the inclusion of double ionization events into the multiscale approach to ion-beam cancer therapy.}
    BibTeX:
    @article{Surdutovich12,
      author = {Surdutovich, E. and Solov'yov, A. V.},
      title = {{Double strand breaks in DNA resulting from double ionization events}},
      journal = {Eur. Phys. J. D: Atomic, Molecular, Optical and Plasma Physics},
      year = {2012},
      volume = {66},
      issue = {8},
      pages = {206},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1140/epjd/e2012-30180-7}
    }
    
    S. Kopelke, Y.C. Chiang, K. Gokhberg & L.S. Cederbaum Quenching molecular photodissociation by intermolecular Coulombic decay 2012 J. Chem. Phys.
    137, 034302 
    article
    theory
    DOI
     
    Abstract: {In this paper we study the impact of interatomic Coulombic decay (ICD) on molecular photodissociation. The investigation reveals the hitherto unrecognized ability of ICD to quench processes involving nuclear rearrangements. Numerical computations of the nuclear dynamics, initiated by photoexciting the B1Σ+ Rydberg state of CO in CO·Mg complexes, are carried out. The efficiencies of ICD and photoinduced predissociation are compared for the four lowest vibrational levels of the corresponding electronic state. We also show the impact of CO vibrations on the ICD electron spectrum. Finally, we discuss the growing efficiency of ICD to quench the dissociation as the number of neighboring Mg atoms is increased.}
    BibTeX:
    @article{Kopelke12,
      author = {Kopelke, S. and Chiang, Y. -C. and Gokhberg, K. and Cederbaum, L. S. },
      title = {{Quenching molecular photodissociation by intermolecular Coulombic decay}},
      journal = {J. Chem. Phys.},
      year = {2012},
      volume = {137},
      issue = {3},
      pages = {034302},
      numpages = {9},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.4731636}
    }
    
    N.V. Kryzhevoi & L.S. Cederbaum Exploring Protonation and Deprotonation Effects with Auger Electron Spectroscopy 2012 J. Phys. Chem. Lett.
    3, 2733 
    article
    theory
    DOI
     
    Abstract: {Auger electron spectroscopy is demonstrated to be a very efficient tool to probe alterations in local chemical environment due to changes in protonation states. We show that electronic and geometric structure changes induced by protonation or deprotonation are well reflected in Auger spectra through characteristic chemical shifts and spectral shape variations. We also present evidence that Auger spectra are sensitive to relative concentrations of compounds in different protonation states. Special attention is paid to the high kinetic energy spectral regions which exhibit remarkable features resulting from core ICD-like transitions in normal species and Auger transitions in deprotonated fragments. The latter contribution was so far ignored when explaining Auger spectra of species embedded in environment. This contribution should be reconsidered taking into account the recently discovered possibility of ultrafast dissociation of core ionized hydrogen bonded systems in media.}
    BibTeX:
    @article{Kryzhevoi12,
      author = {Kryzhevoi, N. V. and Cederbaum, L. S.},
      title = {{Exploring Protonation and Deprotonation Effects with Auger Electron Spectroscopy}},
      journal = {J. Phys. Chem. Lett.},
      year = {2012},
      volume = {3},
      issue = {18},
      pages = {2733},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1021/jz301130t}
    }
    
    C. Müller, H. Hu, B. Najjari, J.R. Crespo López-Urrutia, Z. Harman & A.B. Voitkiv Electron recombination in dense photonic, electronic and atomic environments 2012 J. Phys.: Conf. Series.
    388, 012003 
    proceedings
    theory
    DOI
     
    Abstract: {Free electrons can recombine with ions by either radiative, dielectronic or three-body recombination. In this contribution we discuss variants of these fundamental processes which can occur in dense photonic, electronic and atomic environments. First, dielectronic recombination is generalized to the case where two atomic centers participate in the process. In this situation, the incident electron is captured at one center with simultaneous excitation of a neighboring ion, atom or molecule which subsequently decays via photo-emission. Modifications of radiative recombination in the presence of a strong laser field are discussed afterward. Various relativistic effects, arising from a high energy of the incoming electron and its strong coupling to the intense laser field, are found to clearly manifest themselves in the photo-emission spectra. Finally, we consider three-body "recombination" (i.e. annihilation) of an electron and a positron in the presence of a spectator electron. The process leads to emission of just a single photon and can compete with the usual annihilation into two photons at very high electron densities. }
    BibTeX:
    @proceedings{Mueller12,
      author = {Müller, C. and Hu, H. and Najjari, B. and Crespo López-Urrutia, J. R. and Harman, Z. and Voitkiv, A. B.},
      title = {{Electron recombination in dense photonic, electronic and atomic environments}},
      journal = {J. Phys.: Conf. Series.},
      series= {XXVII International Conference on Photonic, Electronic and Atomic Collisions (ICPEAC 2011)},
      year = {2012},
      volume = {388},
      issue = {1},
      pages = {012003},
      numpages = {8},
      note = {theory},
      doi = {http://dx.doi.org/10.1088/1742-6596/388/1/012003}
    }
    
    N. Sisourat, N.V. Kryzhevoi, P. Kolorenč, S. Scheit & L.S. Cederbaum Giant Interatomic Coulombic Decay 2012 J. Phys.: Conf. Series.
    388, 012043 
    proceedings
    theory
    DOI
     
    Abstract: {On the example of the giant helium dimer, we present an efficient electronic decay process for excited atoms or molecules embedded in a chemical environment, called Interatomic (intermolecular) Coulombic decay (ICD). After simultaneous ionization and excitation of a helium atom within a helium dimer, the excited ion relaxes by ICD to He+(1s) and the neighbor neutral helium is ionized to He+(1s) as well and emits a secondary electron. A short review on ab initio methods developed during the last 10 years to accurately describe ICD is reported. Finally, the main striking results on the helium dimer obtained experimentally and theoretically are summarized. }
    BibTeX:
    @proceedings{Sisourat12,
      author = {Sisourat, N. and Kryzhevoi, N. V. and Kolorenč, P. and Scheit, S. and Cederbaum, L. S.},
      title = {{Giant Interatomic Coulombic Decay}},
      journal = {J. Phys.: Conf. Series.},
      series= {XXVII International Conference on Photonic, Electronic and Atomic Collisions (ICPEAC 2011)},
      year = {2012},
      volume = {388},
      issue = {1},
      pages = {012043},
      numpages = {8},
      note = {theory},
      doi = {http://dx.doi.org/10.1088/1742-6596/388/1/012043}
    }
    
    E. Surdutovich & A.V. Solov'yov Multiscale physics of ion-beam cancer therapy 2012 J. Phys.: Conf. Series.
    373, 012001 
    proceedings
    theory
    DOI
     
    Abstract: {We review a multiscale approach to the physics of ion-beam cancer therapy, an approach suggested in order to understand the interplay of a large number of phenomena involved in radiation damage scenario occurring on a range of temporal, spatial, and energy scales. We briefly overview its history and present the current stage of its development. The differences of the multiscale approach from other methods of understanding and assessment of radiation damage are discussed as well as its relationship to other branches of physics, chemistry and biology.}
    BibTeX:
    @proceedings{Surdutovich12_2,
      author = {Surdutovich, E. and Solov'yov, A. V.},
      title = {{Multiscale physics of ion-beam cancer therapy}},
      journal = {J. Phys.: Conf. Series.},
      series= {1st Nano-IBCT Conference 2011},
      year = {2012},
      volume = {373},
      issue = {1},
      pages = {012001},
      numpages = {15},
      note = {theory},
      doi = {http://dx.doi.org/10.1088/1742-6596/373/1/012001}
    }
    
    B. Najjari, C. Müller & A.B. Voitkiv Resonantly enhanced photoionization in correlated three-atomic systems 2012 New J. Phys.
    14, 105028 
    article
    theory
    DOI
     
    Abstract: {Modifications of photoionization arising from resonant electron-electron correlations between neighbouring atoms in an atomic sample are studied. The sample contains atomic species A and B, with the ionization potential of A being smaller than the energy of a dipole-allowed transition in B. The atoms are subject to an external radiation field which is near resonant with the dipole transition in B. Photoionization of an atom A may thus proceed via a two-step mechanism: photoexcitation in the subsystem of species B, followed by interatomic Coulombic decay. As a basic atomic configuration, we investigate resonant photoionization in a three-atomic system A-B-B consisting of an atom A and two neighbouring atoms B. It is found that, under suitable conditions, the presence of neighbouring atoms can strongly affect the photoionization process, including its total probability, time development and photoelectron spectra. In particular, comparing our results with those for photoionization of an isolated atom A and a two-atomic system A-B, respectively, we reveal the characteristic impact made by the third atom.}
    BibTeX:
    @article{Najjari12,
      author = {Najjari, B. and Müller, C. and Voitkiv, A. B. },
      title = {{Resonantly enhanced photoionization in correlated three-atomic systems}},
      journal = {New J. Phys.},
      year = {2012},
      volume = {14},
      issue = {10},
      pages = {105028},
      numpages = {14},
      note = {theory},
      doi = {http://dx.doi.org/10.1088/1367-2630/14/10/105028}
    }
    
    A. Bande, F.M. Pont, P. Dolbundalchok, K. Gokhberg & L.S. Cederbaum Electron Dynamics of Interatomic Coulombic Decay in Quantum Dots: Singlet Initial State 2013 Eur. Phys. J. Conf.
    41, 04031 
    proceedings
    theory
    DOI
     
    Abstract: {In this paper we investigated the interatomic Coulombic decay (ICD) of a resonance singlet state in a model potential for two few-electron semiconductor quantum dots (QDs) by means of electron dynamics. We demonstrate that ICD is the major decay process of the resonance for the singlet wave function and compare the total and partial decay widths as a function of the QD separation with that from our previous study on the corresponding triplet states [1]. }
    BibTeX:
    @proceedings{Bande13a,
      author = {Bande, A. and Pont, F. M. and Dolbundalchok, P. and Gokhberg, K. and Cederbaum, L. S.},
      title = {{Electron Dynamics of Interatomic Coulombic Decay in Quantum Dots: Singlet Initial State}},
      journal = {Eur. Phys. J. Conf. },
      series= {XVIIIth International Conference on Ultrafast Phenomena},
      year = {2013},
      volume = {41},
      pages = {04031},
      numpages = {3},
      note = {theory},
      doi = {http://dx.doi.org/10.1051/epjconf/20134104031}
    }
    
    A. Bande Electron dynamics of interatomic Coulombic decay in quantum dots induced by a laser field 2013 J. Chem. Phys.
    138, 214104 
    article
    theory
    DOI
     
    Abstract: {In this paper we investigated the dynamics of an electron in the presence of a time-dependent laser field in a model potential for a two-level single-electron semiconductor quantum dot (QD) that is capable of undergoing interatomic Coulombic decay (ICD) together with an electron bound to a neighboring QD. We demonstrate that ICD can be initiated by coupling the two-level QD to either a continuous or a pulsed moderate to strong laser and we obtain the total and partial decay widths of the resonance excited state in agreement with that from the solely decay of the resonance [A. Bande, K. Gokhberg, and L. S. Cederbaum, J. Chem. Phys. 135, 144112 (2011)]. A detailed discussion of the effects of direct ionization by the laser in single- or multi-photon process as well as Rabi oscillations is furthermore presented.}
    BibTeX:
    @article{Bande13b,
      author = {Bande, A. },
      title = {{Electron dynamics of interatomic Coulombic decay in quantum dots induced by a laser field}},
      journal = {J. Chem. Phys.},
      year = {2013},
      volume = {138},
      issue = {14},
      pages = {214104},
      numpages = {11},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.4807611}
    }
    
    E. Faßhauer, M. Pernpointner & K. Gokhberg Interatomic decay of inner-valence ionized states in ArXe clusters: Relativistic approach 2013 J. Chem. Phys.
    138, 014305 
    article
    theory
    DOI
     
    Abstract: {In this work we investigate interatomic electronic decay processes taking place in mixed argon-xenon clusters upon the inner-valence ionization of an argon center. We demonstrate that both interatomic Coulombic decay and electron-transfer mediated decay (ETMD) are important in larger rare gas clusters as opposed to dimers. Calculated secondary electron spectra are shown to depend strongly on the spin-orbit coupling in the final states of the decay as well as the presence of polarizable environment. It follows from our calculations that ETMD is a pure interface process taking place between the argon-xenon layers. The interplay of all these effects is investigated in order to arrive at a suitable physical model for the decay of inner-valence vacancies taking place in mixed ArXe clusters.}
    BibTeX:
    @article{Fasshauer13,
      author = {Faßhauer, E. and Pernpointner, M. and Gokhberg, K.},
      title = {{Interatomic decay of inner-valence ionized states in ArXe clusters: Relativistic approach}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2013},
      volume = {138},
      issue = {1},
      pages = {014305},
      numpages = {10},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.4772654}
    }
    
    A. Ghosh, S. Pal & N. Vaval Study of interatomic Coulombic decay of Ne(H2O)n (n=1,3) clusters using equation-of-motion coupled-cluster method 2013 J. Chem. Phys.
    139, 064112 
    article
    theory
    DOI
     
    Abstract: {Interatomic Coulombic decay (ICD) is an efficient and ultrafast radiationless decay mechanism which can be initiated by removal of an electron from the inner-valence shell of an atom or molecule. Generally, the ICD mechanism is prevailed in weakly bound clusters. A very promising approach, known as CAP/EOM-CC, consists of the combination of complex absorbing potential (CAP) with the equation-of-motion coupled-cluster (EOM-CC) method, is applied for the first time to study the nature of the ICD mechanism. We have applied this technique to determine the lifetime of an autoionized, inner-valence excited state of the NeH2O, Ne(H2O)2, and Ne(H2O)3 systems. The lifetime is found to be very short and decreases significantly with the number of neighboring water molecules.}
    BibTeX:
    @article{Ghosh13a,
      author = {Ghosh, A. and Pal, S. and Vaval, N. },
      title = {{Study of interatomic Coulombic decay of Ne(H2O)n (n=1,3) clusters using equation-of-motion coupled-cluster method}},
      journal = {J. Chem. Phys.},
      year = {2013},
      volume = {139},
      issue = {6},
      pages = {064112},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.4817966}
    }
    
    N. Sisourat Nuclear dynamics of decaying states: A semiclassical approach 2013 J. Chem. Phys.
    139, 074111 
    article
    theory
    DOI
     
    Abstract: {A semiclassical method is proposed for carrying out molecular fragmentation simulations following electronic decay processes. The nuclear motion is treated classically during and after the electronic decay while a quantum mechanical description is used for the electron dynamics. The method is compared with full quantum results for benchmark examples. Good agreement is achieved. Such a method should be very useful for studying large systems for which a quantum description is not feasible.}
    BibTeX:
    @article{Sisourat13,
      author = {Sisourat, N. },
      title = {{Nuclear dynamics of decaying states: A semiclassical approach}},
      journal = {J. Chem. Phys.},
      year = {2013},
      volume = {139},
      issue = {7},
      pages = {074111},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.4818491}
    }
    
    Ph.V. Demekhin, K. Gokhberg, G. Jabbari, S. Kopelke, A.I. Kuleff & L.S. Cederbaum Overcoming blockade in producing doubly excited dimers by a single intense pulse and their decay 2013 J. Phys. B: Atomic, Molecular and Optical Physics
    46, 021001 
    article
    theory
    DOI
     
    Abstract: {Excitation of two identical species in a cluster by the absorption of two photons of the same energy is strongly suppressed since the excitation of one subunit blocks the excitation of the other one due to the binding Coulomb interaction. Here, we propose a very efficient way to overcome this blockade in producing doubly excited homoatomic clusters by a single intense laser pulse. For Ne2 it is explicitly demonstrated that the optimal carrier frequency of the pulse is given by half of the target state's energy, which allows one to doubly excite more than half of the dimers at moderate field intensities. These dimers then undergo ultrafast interatomic decay bringing one Ne to its ground state and ionizing the other one. The reported ab initio electron spectra present reliable predictions for future experiments by strong laser pulses.}
    BibTeX:
    @article{Demekhin13,
      author = {Demekhin, Ph. V. and Gokhberg, K. and Jabbari, G. and Kopelke, S. and Kuleff, A. I. and Cederbaum, L. S. },
      title = {{Overcoming blockade in producing doubly excited dimers by a single intense pulse and their decay}},
      journal = {J. Phys. B: Atomic, Molecular and Optical Physics},
      year = {2013},
      volume = {46},
      issue = {2},
      pages = {021001},
      numpages = {6},
      note = {theory},
      doi = {http://dx.doi.org/10.1088/0953-4075/46/2/021001}
    }
    
    Ph.H.P. Harbach, M. Schneider, S. Faraji & A. Dreuw Intermolecular Coulombic Decay in Biology: The Initial Electron Detachment from FADH- in DNA Photolyases 2013 J. Phys. Chem. Lett.
    4, 943 
    article
    theory
    DOI
     
    Abstract: {Intermolecular coulombic decay (ICD) is an efficient mechanism of low-energy electron generation in condensed phases and is discussed as their potential source in living cells, tissues, and materials. The first example of ICD as an operating mechanism in real biological systems, that is, in the DNA repair enzymes photolyases, is presented. Photolyase function involves light-induced electron detachment from a reduced flavin adenine dinucleotide (FADH-), followed by its transfer to the DNA-lesion triggering repair of covalently bound nucleobase dimers. Modern quantum chemical methods are employed to demonstrate that the transferred electron is efficiently generated via a resonant ICD process between the antenna pigment and the FADH- cofactors.}
    BibTeX:
    @article{Harbach13,
      author = {Harbach, Ph.H.P. and Schneider, M. and Faraji, S. and Dreuw, A.},
      title = {{Intermolecular Coulombic Decay in Biology: The Initial Electron Detachment from FADH- in DNA Photolyases}},
      journal = {J. Phys. Chem. Lett.},
      year = {2013},
      volume = {4},
      issue = {6},
      pages = {943},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1021/jz400104h}
    }
    
    A. Dreuw & S. Faraji A quantum chemical perspective on (6-4) photolesion repair by photolyases 2013 Phys. Chem. Chem. Phys.
    15, 19957 
    article
    theory
    DOI
     
    Abstract: {(6-4)-Photolyases are fascinating enzymes which repair (6-4)-DNA photolesions utilizing light themselves. It is well known that upon initial photo-excitation of an antenna pigment an electron is transferred from an adjacent FADH- cofactor to the photolesion initiating repair, i.e. restoration of the original undamaged DNA bases. Concerning the molecular details of this amazing repair mechanism, the early steps of energy transfer and catalytic electron generation are well understood, the terminal repair mechanism, however, is still a matter of ongoing debate. In this perspective article, recent results of quantum chemical investigations are presented, and their meaning for the repair mechanism under natural conditions is outlined. Consequences of natural light conditions, temperature and thermal equilibration are highlighted when issues like the initial protonation state of the relevant histidines and the lesion, or the direction of electron transfer are discussed.}
    BibTeX:
    @article{Dreuw13,
      author = {Dreuw, A. and Faraji, S. },
      title = {{A quantum chemical perspective on (6-4) photolesion repair by photolyases}},
      journal = {Phys. Chem. Chem. Phys.},
      year = {2013},
      volume = {15},
      issue = {46},
      pages = {19957},
      numpages = {13},
      note = {theory},
      doi = {http://dx.doi.org/10.1039/C3CP53313A}
    }
    
    N.V. Kryzhevoi, D. Mateo, M. Pi, M. Barranco & L.S. Cederbaum Probing the interface of doped isotopically mixed helium droplets by the directional anisotropy of interatomic Coulombic decay 2013 Phys. Chem. Chem. Phys.
    15, 18167 
    article
    theory
    DOI
     
    Abstract: {Interatomic Coulombic decay (ICD) represents an efficient electronic relaxation mechanism of an ionized or an excited system embedded in an environment. The type of this environment and its size have a great impact on the ICD performance. It is stressed that ICD is sensitive to the arrangement of neighboring atoms when the initially created vacancy has a polarization direction. This is demonstrated in the present paper for the case of a 3p-ionized Ca surrounded by He atoms. Useful explicit expressions are derived for the ICD widths which show that the neighbors located along the polarization direction of the ionized orbital have the largest contribution to the ICD rate. By comparison with ab initio results for small clusters, we also show that in a helium environment, the pairwise approximation represents a reliable approach for computing ICD widths. Using this approximation and the density distribution of the helium atoms obtained within density functional theory, we explore ICD in large isotopically mixed helium droplets doped with Ca. A special emphasis is given to the difference between the ICD widths for the Ca3p orbitals directed perpendicular and parallel to the droplet surface. Depending on the size and isotopic composition of the droplet, Ca resides in the interfacial layer between the 4He core and the 3He outer shell. Hence, ICD studies in these droplets may provide valuable information on the properties of this interface.}
    BibTeX:
    @article{Kryzhevoi13,
      author = {Kryzhevoi, N. V. and Mateo, D. and Pi, M. and Barranco, M. and Cederbaum, L. S. },
      title = {{Probing the interface of doped isotopically mixed helium droplets by the directional anisotropy of interatomic Coulombic decay}},
      journal = {Phys. Chem. Chem. Phys.},
      year = {2013},
      volume = {15},
      issue = {41},
      pages = {18167},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1039/C3CP52898G}
    }
    
    O. Svoboda, D. Hollas, M. Ončák & P. Slavíček Reaction Selectivity in Ionized Water Dimer: Nonadiabatic Ab Initio Dynamics Simulations 2013 Phys. Chem. Chem. Phys.
    15, 11531 
    article
    theory
    DOI
     
    Abstract: {We study dynamical processes following water dimer ionization. The nonadiabatic dynamical simulations of the water dimer radical cation are performed using a surface hopping technique and a Complete Active Space – Self Consistent Field (CASSCF) method for the description of electronic structure. The main goal of this study is to find out whether a state-dependent reactivity is observed for the water dimer radical cation. We provide a detailed mapping of the potential energy surfaces (PESs) in the relevant coordinates for different electronic states. Dynamical patterns are discussed on the basis of static PES cuts and available experimental data. As a product of the reaction, we observed either proton transferred structure (H3O+⋅⋅⋅OH) or various dissociated structures (H3O+ + OH, H2O•+ + H2O, H + OH + H2O•+). The relative yields are controlled by the populated electronic state of the radical cation. The proton transfer upon the HOMO electron ionization is an ultrafast process, taking less than 100 fs, in cases of higher energy ionization the dynamical processes occur on longer timescales (200-300 fs). We also discuss the implications of our simulations for the efficiency of the recently identified intermolecular coulomb decay (ICD) process in the water dimer.}
    BibTeX:
    @article{Svoboda13,
      author = {Svoboda, O. and Hollas, D. and Ončák, M. and Slavíček, P.},
      title = {{Reaction Selectivity in Ionized Water Dimer: Nonadiabatic Ab Initio Dynamics Simulations}},
      journal = {Phys. Chem. Chem. Phys.},
      year = {2013},
      volume = {15},
      issue = {27},
      pages = {11531},
      numpages = {12},
      note = {theory},
      doi = {http://dx.doi.org/10.1039/C3CP51440D}
    }
    
    F.M. Pont, A. Bande & L.S. Cederbaum Controlled energy-selected electron capture and release in double quantum dots 2013 Phys. Rev. B
    88, 241304 
    article
    theory
    DOI
     
    Abstract: {Highly accurate quantum electron dynamics calculations demonstrate that energy can be efficiently transferred between quantum dots. Specifically, in a double quantum dot an incoming electron is captured by one dot and the excess energy is transferred to the neighboring dot and used to remove an electron from this dot. This process is due to long-range electron correlation and shown to be operative at rather large distances between the dots. The efficiency of the process is greatly enhanced by preparing the double quantum dot such that the incoming electron is initially captured by a two-electron resonance state of the system. In contrast to atoms and molecules in nature, double quantum dots can be manipulated to achieve this enhancement. This mechanism leads to a surprisingly narrow distribution of the energy of the electron removed in the process which is explained by resonance theory. We argue that the process could be exploited in practice.}
    BibTeX:
    @article{Pont13,
      author = {Pont, F. M. and Bande, A. and Cederbaum, L. S. },
      title = {{Controlled energy-selected electron capture and release in double quantum dots}},
      journal = {Phys. Rev. B},
      year = {2013},
      volume = {88},
      issue = {24},
      pages = {241304},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevB.88.241304}
    }
    
    V. Stumpf, P. Kolorenč, K. Gokhberg & L.S. Cederbaum Efficient pathway to neutralization of multiply charged ions produced in Auger processes 2013 Phys. Rev. Lett.
    110, 258302 
    article
    theory
    DOI
     
    Abstract: {After core ionization of an atom or molecule by an x-ray photon, multiply charged ions are produced in the Auger decay process. These ions tend to neutralize their charge when embedded in an environment. We demonstrate that, depending on the atom or molecule and its neighbors, electron transfer mediated decay (ETMD) provides a particularly efficient neutralization pathway for the majority of the ions produced by Auger decay. The mechanism is rather general. As a show case example, we conducted an ab initio study of the NeKr2 cluster after core ionization of the Ne atom. This example has been chosen because it is amenable to both ab initio calculations and coincidence experiments. We find that even for frozen nuclei, the neutralization rate can be as fast as 0.130 ps-1. We also show that nuclear dynamics may increase the rate by about an order of magnitude. The generality of the mechanism makes this neutralization pathway important in weakly bonded environments.}
    BibTeX:
    @article{Stumpf13,
      author = {Stumpf, V. and Kolorenč, P. and Gokhberg, K. and Cederbaum, L. S.},
      title = {{Efficient pathway to neutralization of multiply charged ions produced in Auger processes}},
      journal = {Phys. Rev. Lett.},
      year = {2013},
      volume = {110},
      issue = {25},
      pages = {258302},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.110.258302}
    }
    
    Y. Sajeev, A. Ghosh, N. Vaval & S. Pal Coupled cluster methods for autoionisation resonances 2014 Int. Rev. Phys. Chem.
    33, 397 
    article
    theory
    DOI
     
    Abstract: {The quantum chemical calculation of autoionisation resonances in many-electron systems is a highly challenging task due to the ionisation continuum involved. Recently, advances were reported where conventionally used ab initio codes can be employed to compute autoionisation resonances. This is made possible by the use of analytical continuation tools such as complex scaling and complex absorbing potential (CAP) in the electronic structure codes. We review the formulation and the use of complex scaling and CAP in coupled cluster methods for the electron correlated calculation of energy position and autoionisation decay rate of resonance states. The application of analytically continued coupled cluster method for the correlated calculation of interatomic or intermolecular Coulombic decay process is also discussed.}
    BibTeX:
    @article{Sajeev14,
      author = {Sajeev, Y. and Ghosh, A. and Vaval, N. and Pal, S. },
      title = {{Coupled cluster methods for autoionisation resonances}},
      journal = {Int. Rev. Phys. Chem.},
      year = {2014},
      volume = {33},
      issue = {3},
      pages = {397},
      numpages = {29},
      note = {theory},
      doi = {http://dx.doi.org/10.1080/0144235X.2014.935585}
    }
    
    A. Ghosh & N. Vaval Geometry-dependent lifetime of Interatomic coulombic decay using equation-of-motion coupled cluster method 2014 J. Chem. Phys.
    141, 234108 
    article
    theory
    DOI
     
    Abstract: {Electronically excited atom or molecule in an environment can relax via transferring its excess energy to the neighboring atoms or molecules. The process is called Interatomic or Intermolecular coulombic decay (ICD). The ICD is a fast decay process in environment. Generally, the ICD mechanism predominates in weakly bound clusters. In this paper, we have applied the complex absorbing potential approach/equation-of-motion coupled cluster (CAP/EOMCCSD) method which is a combination of CAP and EOMCC approach to study the lifetime of ICD at various geometries of the molecules. We have applied this method to calculate the lifetime of ICD in Ne-X; X = Ne, Mg, Ar, systems. We compare our results with other theoretical and experimental results available in literature.}
    BibTeX:
    @article{Ghosh14b,
      author = {Ghosh, A. and Vaval, N. },
      title = {{Geometry-dependent lifetime of Interatomic coulombic decay using equation-of-motion coupled cluster method}},
      journal = {J. Chem. Phys.},
      year = {2014},
      volume = {141},
      issue = {23},
      pages = {234108},
      numpages = {6},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.4903827}
    }
    
    G. Jabbari, S. Klaiman, Y.-C. Chiang, F. Trinter, T. Jahnke & K. Gokhberg Ab initio calculation of ICD widths in photoexcited HeNe 2014 J. Chem. Phys.
    140, 224305 
    article
    theory
    DOI
     
    Abstract: {Excitation of HeNe by synchrotron light just below the frequency of the 1s→3p transition of isolated He has been recently shown to be followed by resonant interatomic Coulombic decay (ICD). The vibrationally resolved widths of the ICD states were extracted with high precision from the photoion spectra. In this paper, we report the results of ab initio calculations of these widths. We show that interaction between electronic states at about the equilibrium distance of HeNe makes dark states of He accessible for the photoexcitation and subsequent electronic decay. Moreover, the values of the calculated widths are shown to be strongly sensitive to the presence of the non-adiabatic coupling between the electronic states participating in the decay. Therefore, only by considering the complete manifold of interacting decaying electronic states a good agreement between the measured and computed ICD widths can be achieved.}
    BibTeX:
    @article{Jabbari14,
      author = {Jabbari, G. and Klaiman, S. and Chiang, Y.-C. and Trinter, F. and Jahnke, T. and Gokhberg, K. },
      title = {{Ab initio calculation of ICD widths in photoexcited HeNe}},
      journal = {J. Chem. Phys.},
      year = {2014},
      volume = {140},
      issue = {22},
      pages = {224305},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.4881598}
    }
    
    T. Miteva, Y.-C. Chiang, P. Kolorenč, A.I. Kuleff, K. Gokhberg & Cederbaum L.S. Interatomic Coulombic decay following resonant core excitation of Ar in argon dimer 2014 J. Chem. Phys.
    141, 064307 
    article
    theory
    DOI
     
    Abstract: {A scheme utilizing excitation of core electrons followed by the resonant-Auger — interatomic Coulombic decay (RA-ICD) cascade was recently proposed as a means of controlling the generation site and energies of slow ICD electrons. This control mechanism was verified in a series of experiments in rare gas dimers. In this article, we present fully ab initio computed ICD electron and kinetic energy release spectra produced following 2p3/2→4s, 2p½→4s, and 2p3/2→3d core excitations of Ar in Ar2. We demonstrate that the manifold of ICD states populated in the resonant Auger process comprises two groups. One consists of lower energy ionization satellites characterized by fast interatomic decay, while the other consists of slow decaying higher energy ionization satellites. We show that accurate description of nuclear dynamics in the latter ICD states is crucial for obtaining theoretical electron and kinetic energy release spectra in good agreement with the experiment.}
    BibTeX:
    @article{Miteva14_1,
      author = {Miteva, T. and Chiang, Y.-C. and Kolorenč, P. and Kuleff, A. I. and Gokhberg, K. and Cederbaum L. S.},
      title = {{Interatomic Coulombic decay following resonant core excitation of Ar in argon dimer}},
      journal = {J. Chem. Phys.},
      year = {2014},
      volume = {141},
      issue = {6},
      pages = {064307},
      numpages = {10},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.4891986}
    }
    
    T. Miteva, Y.-C. Chiang, P. Kolorenč, A.I. Kuleff, Cederbaum L.S. & K. Gokhberg The effect of the partner atom on the spectra of interatomic Coulombic decay triggered by resonant Auger processes 2014 J. Chem. Phys.
    141, 164303 
    article
    theory
    DOI
     
    Abstract: {The resonant-Auger — interatomic Coulombic decay (ICD) cascade was recently suggested as an efficient means of controlling the course of the ICD process. Recent theoretical and experimental works show that control over the energies of the emitted ICD electrons can be achieved either by varying the photon energy to produce different initial core excitations or by changing the neighboring species. This work presents a theoretical investigation on the role of the rare-gas neighbor and clarifies how the latter influences the ICD process. For this purpose, we compare fully ab initio computed ICD-electron and kinetic energy release spectra following the 2p3/2→4s, 2p½→4s and 2p3/2→3d of Ar in ArKr and Ar2. We demonstrate that the presence of the chemically "softer" partner atom results in an increase in the energies of the emitted ICD electrons, and also in the appearance of additional ICD-active states. The latter leads to a threefold increase in the ICD yield for the case of the 2p3/2,1/2→4s parent core excitations.}
    BibTeX:
    @article{Miteva14_2,
      author = {Miteva, T. and Chiang, Y.-C. and Kolorenč, P. and Kuleff, A. I. and Cederbaum L. S. and Gokhberg, K.},
      title = {{The effect of the partner atom on the spectra of interatomic Coulombic decay triggered by resonant Auger processes}},
      journal = {J. Chem. Phys.},
      year = {2014},
      volume = {141},
      issue = {16},
      pages = {164303},
      numpages = {8},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.4898154}
    }
    
    J.P. Zobel, N.V. Kryzhevoi & M. Pernpointner Communication: Electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters 2014 J. Chem. Phys.
    140, 161103 
    article
    theory
    DOI
     
    Abstract: {In this work we study the influence of relativistic effects, in particular spin-orbit coupling, on electronic decay processes in KrXe2 clusters of various geometries. For the first time it is shown that inclusion of spin-orbit coupling has decisive influence on the accessibility of a specific decay pathway in these clusters. The radiationless relaxation process is initiated by a Kr 4s ionization followed by an electron transfer from xenon to krypton and a final second ionization of the system. We demonstrate the existence of competing electronic decay pathways depending in a subtle way on the geometry and level of theory. For our calculations a fully relativistic framework was employed where omission of spin-orbit coupling leads to closing of two decay pathways. These findings stress the relevance of an adequate relativistic description for clusters with heavy elements and their fragmentation dynamics.}
    BibTeX:
    @article{Zobel14,
      author = {Zobel, J. P. and Kryzhevoi, N. V. and Pernpointner, M.},
      title = {{Communication: Electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters}},
      journal = {J. Chem. Phys.},
      year = {2014},
      volume = {140},
      issue = {16},
      pages = {161103},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.4873134}
    }
    
    A. Ghosh, S. Pal & N. Vaval Interatomic Coulombic decay in (HF)n (n=2-3) clusters using CAP/EOM-CCSD method 2014 Mol. Phys.
    112, 669 
    article
    theory
    DOI
     
    Abstract: {The equation-of-motion coupled-cluster method along with the complex absorbing potential has been applied to study the interatomic Coulombic decay mechanism in hydrogen-bonded clusters. We have applied this method to calculate the lifetime of the F 2s inner-valence ionised state of (HF)n (n=2-3) clusters. The lifetime is found to be very short and decreases substantially with increasing the number of HF monomer.}
    BibTeX:
    @article{Ghosh14a,
      author = {Ghosh, A. and Pal, S. and Vaval, N. },
      title = {{Interatomic Coulombic decay in (HF)n (n=2-3) clusters using CAP/EOM-CCSD method}},
      journal = {Mol. Phys.},
      year = {2014},
      volume = {112},
      issue = {5-6},
      pages = {669},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1080/00268976.2013.852263}
    }
    
    K. Gokhberg, P. Kolorenč, A.I. Kuleff & L.S. Cederbaum Site- and energy-selective slow-electron production through intermolecular Coulombic decay 2014 Nature
    505, 661 
    article
    theory
    DOI
     
    Abstract: {Irradiation of matter with light tends to electronically excite atoms and molecules, with subsequent relaxation processes determining where the photon energy is ultimately deposited and electrons and ions produced. In weakly bound systems, intermolecular Coulombic decay (ICD) enables very efficient relaxation of electronic excitation through transfer of the excess energy to neighbouring atoms or molecules that then lose an electron and become ionized. Here we propose that the emission site and energy of the electrons released during this process can be controlled by coupling the ICD to a resonant core excitation. We illustrate this concept with ab initio many-body calculations on the argon-krypton model system, where resonant photoabsorption produces an initial or 'parent' excitation of the argon atom, which then triggers a resonant-Auger-ICD cascade that ends with the emission of a slow electron from the krypton atom. Our calculations show that the energy of the emitted electrons depends sensitively on the initial excited state of the argon atom. The incident energy can thus be adjusted both to produce the initial excitation in a chosen atom and to realize an excitation that will result in the emission of ICD electrons with desired energies. These properties of the decay cascade might have consequences for fundamental and applied radiation biology and could be of interest in the development of new spectroscopic techniques.}
    BibTeX:
    @article{Gokhberg14,
      author = {Gokhberg, K. and Kolorenč, P. and Kuleff, A. I. and Cederbaum, L. S.},
      title = {{Site- and energy-selective slow-electron production through intermolecular Coulombic decay}},
      journal = {Nature},
      year = {2014},
      volume = {505},
      issue = {7485},
      pages = {661},
      numpages = {3},
      note = {theory},
      doi = {http://dx.doi.org/10.1038/nature12936}
    }
    
    M.H. Javani, J.B. Wise, R. De, M.E. Madjet, S.T. Manson & H.S. Chakraborty Resonant Auger-intersite-Coulombic hybridized decay in the photoionization of endohedral fullerenes 2014 Phys. Rev. A
    89, 063420 
    article
    theory
    DOI
     
    Abstract: {Considering the photoionization of Ar@C60, we predict resonant femtosecond decays of both Ar and C60 vacancies through the continua of atom-fullerene hybrid final states. For Ar 3snp excitations, these resonances are far stronger than the Ar-to-C60 resonant intersite-Coulombic decays (ICD), while for C60 excitations they are strikingly larger than the corresponding Auger features. The results indicate the power of hybridization to enhance decay rates and modify lifetimes and line profiles, offering a unique probe, more powerful than regular ICDs, for multicenter decay processes.}
    BibTeX:
    @article{Javani14,
      author = {Javani, M. H. and Wise, J. B. and De, R. and Madjet, M. E. and Manson, S. T. and Chakraborty, H. S.},
      title = {{Resonant Auger-intersite-Coulombic hybridized decay in the photoionization of endohedral fullerenes}},
      journal = {Phys. Rev. A},
      year = {2014},
      volume = {89},
      issue = {6},
      pages = {063420},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.89.063420}
    }
    
    V. Stumpf, N.V. Kryzhevoi, K. Gokhberg & L.S. Cederbaum Enhanced one-photon double ionization of atoms and molecules in an environment of different species 2014 Phys. Rev. Lett.
    112, 193001 
    article
    theory
    DOI
     
    Abstract: {The correlated nature of electronic states in atoms and molecules is manifested in the simultaneous emission of two electrons after absorption of a single photon close to the respective threshold. Numerous observations in atoms and small molecules demonstrate that the double ionization efficiency close to threshold is rather small. In this Letter we show that this efficiency can be dramatically enhanced in the environment. To be specific, we concentrate on the case where the species in question has one or several He atoms as neighbors. The enhancement is achieved by an indirect process, where a He atom of the environment absorbs a photon and the resulting He+ cation is neutralized fast by a process known as electron transfer mediated decay, producing thereby doubly ionized species. The enhancement of the double ionization is demonstrated in detail for the example of the Mg·He cluster. We show that the double ionization cross section of Mg becomes 3 orders of magnitude larger than the respective cross section of the isolated Mg atom. The impact of more neighbors is discussed and the extension to other species and environments is addressed.}
    BibTeX:
    @article{Stumpf14,
      author = {Stumpf, V. and Kryzhevoi, N. V. and Gokhberg, K. and Cederbaum, L. S.},
      title = {{Enhanced one-photon double ionization of atoms and molecules in an environment of different species}},
      journal = {Phys. Rev. Lett.},
      year = {2014},
      volume = {112},
      issue = {19},
      pages = {193001},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.112.193001}
    }
    
    A. Bande, F.M. Pont, K. Gokhberg & L.S. Cederbaum Interatomic Coulombic electron capture in atomic, molecular, and quantum dot systems 2015 Eur. Phys. J. Conf.
    84, 07002 
    proceedings
    theory
    DOI
     
    Abstract: {The interatomic Coulombic electron capture (ICEC) process has recently been predicted theoretically for clusters of atoms and molecules. For an atom A capturing an electron e(ε) it competes with the well known photorecombination, because in an environment of neutral or anionic neighboring atoms B, A can transfer its excess energy in the ultrafast ICEC process to B which is then ionized. The cross section for e(ε) + A + BA- + B+ + e(ε´) has been obtained in an asymptotic approximation based on scattering theory for several clusters [1,2]. It was found that ICEC starts dominating the PR for distances among participating species of nanometers and lower. Therefore, we believe that the ICEC process might be of importance in the atmosphere, in biological systems, plasmas, or in nanostructured materials. As an example for the latter, ICEC has been investigated by means of electron dynamics in a model potential for semiconductor double quantum dots (QDs) [3]. In the simplest case one QD captures an electron while the outgoing electron is emitted from the other. The reaction probability for this process was found to be relatively large. }
    BibTeX:
    @proceedings{Bande15,
      author = {Bande, A. and Pont, F. M. and Gokhberg, K. and Cederbaum, L. S.},
      title = {{Interatomic Coulombic electron capture in atomic, molecular, and quantum dot systems}},
      journal = {Eur. Phys. J. Conf. },
      series= {DR2013: Ninth International Conference on Dissociative Recombination: Theory, Experiment, and Applications},
      year = {2015},
      volume = {84},
      pages = {07002},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1051/epjconf/20158407002}
    }
    
    P. Kolorenč & N. Sisourat Interatomic Coulombic decay widths of helium trimer: Ab initio calculations 2015 J. Chem. Phys.
    143, 224310 
    article
    theory
    DOI
     
    Abstract: {We report on an extensive study of interatomic Coulombic decay (ICD) widths in helium trimer computed using a fully ab initio method based on the Fano theory of resonances. Algebraic diagrammatic construction for one-particle Green's function is utilized for the solution of the many-electron problem. An advanced and universal approach to partitioning of the configuration space into discrete states and continuum subspaces is described and employed. Total decay widths are presented for all ICD-active states of the trimer characterized by one-site ionization and additional excitation of an electron into the second shell. Selected partial decay widths are analyzed in detail, showing how three-body effects can qualitatively change the character of certain relaxation transitions. Previously unreported type of three-electron decay processes is identified in one class of the metastable states.}
    BibTeX:
    @article{Kolorenc15,
      author = {Kolorenč, P. and Sisourat, N.},
      title = {{Interatomic Coulombic decay widths of helium trimer: Ab initio calculations}},
      journal = {J. Chem. Phys.},
      year = {2015},
      volume = {143},
      issue = {22},
      pages = {224310},
      numpages = {12},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.4936897}
    }
    
    T. Goldzak, L. Gantz, I. Gilary, G. Bahir & N. Moiseyev Interatomic Coulombic decay in two coupled quantum wells 2015 Phys. Rev. B
    91, 165312 
    article
    theory
    DOI
     
    Abstract: {Interatomic Coulombic decay (ICD) is a relaxation process induced by electronic correlation. In this work we study the ICD process in a two coupled quantum wells (QWs) nanostructure. We study a simple one-dimensional effective potential using experimental parameters of the semiconductor QW layers, i.e., using the single-band effective-mass approximation. In our calculations we consider the discontinuity of the effective mass of the electron in each of the QW layers. We control the ICD lifetime by changing the distance between the two wells. The expected overall trend is a decrease of ICD lifetime with a decrease in the distance between the wells. We show that the distance can be tuned such that the emitted ICD electron is trapped in a metastable state in the con-tinuum, i.e., a one-electron resonance state. This causes the lifetime of the ICD to be an order of magnitude smaller even at very long distances, and improves the efficiency of the ICD process. For the ICD to be the dominant decay mechanism it must prevail over all other possible competitive decay processes. We have found that the lifetime of the ICD is on the time scale of picoseconds. Therefore, based on our results we can design an experiment that will observe the ICD phenomenon in QWs nanostructure. This work can lead to a design of a wavelength-sensitive detector which is efficient even at low intensities.}
    BibTeX:
    @article{Goldzak15,
      author = {Goldzak, T. and Gantz, L. and Gilary, I. and Bahir, G. and Moiseyev, N.},
      title = {{Interatomic Coulombic decay in two coupled quantum wells}},
      journal = {Phys. Rev. B},
      year = {2015},
      volume = {91},
      issue = {16},
      pages = {165312},
      numpages = {8},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevB.91.165312}
    }
    
    G. Jabbari, K. Sadri, L.S. Cederbaum & K. Gokhberg Strong enhancement of cage effects in water photolysis caused by interatomic Coulombic decay 2016 J. Chem. Phys.
    144, 164307 
    article
    theory
    DOI
     
    Abstract: {The impact of the solvent on the photodissociation of embedded molecules has been intensively investigated in the last decades. Collisions of photofragments with the solvating atoms or molecules can change their kinetic energy distribution or even lead to the de-excitation of the dissociating molecule to a bound electronic state quenching the dissociation. In this article we show that this cage effect is strongly enhanced if interatomic Coulombic decay (ICD) of the excited state becomes allowed. Ab initio calculations in H2O–Cl- cluster show that the ultra-fast dissociation of water in the à excited state is strongly quenched by ICD. We found that this very efficient quenching is due to two factors. First, the lifetimes of the à state due to ICD are short ranging between 6 and 30 fs. Second, nuclear dynamics is dominated by the chattering motion of the H atom between O and Cl- allowing ICD to act for longer times. We hope that this work will be an important first step in clarifying the impact of ICD on photodissociation of embedded molecules.}
    BibTeX:
    @article{Jabbari16,
      author = {Jabbari, G. and Sadri, K. and Cederbaum, L. S. and Gokhberg, K. },
      title = {{Strong enhancement of cage effects in water photolysis caused by interatomic Coulombic decay}},
      journal = {J. Chem. Phys.},
      year = {2016},
      volume = {144},
      issue = {16},
      pages = {164307},
      numpages = {8},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.4947238}
    }
    
    N. Sisourat, S. Kazandjian, A. Randimbiarisolo & P. Kolorenč Interatomic Coulombic decay widths of helium trimer: A diatomics-in-molecules approach 2016 J. Chem. Phys.
    144, 084111 
    article
    theory
    DOI
     
    Abstract: {We report a new method to compute the Interatomic Coulombic Decay (ICD) widths for large clusters which relies on the combination of the projection-operator formalism of scattering theory and the diatomics-in-molecules approach. The total and partial ICD widths of a cluster are computed from the energies and coupling matrix elements of the atomic and diatomic fragments of the system. The method is applied to the helium trimer and the results are compared to fully ab initio widths. A good agreement between the two sets of data is shown. Limitations of the present method are also discussed.}
    BibTeX:
    @article{Sisourat16,
      author = {Sisourat, N. and Kazandjian, S. and Randimbiarisolo, A. and Kolorenč, P. },
      title = {{Interatomic Coulombic decay widths of helium trimer: A diatomics-in-molecules approach}},
      journal = {J. Chem. Phys.},
      year = {2016},
      volume = {144},
      issue = {8},
      pages = {084111},
      numpages = {7},
      note = {theory},
      doi = {http://dx.doi.org/10.1063/1.4942483}
    }
    
    F.M. Pont, A. Bande & L.S. Cederbaum Electron-correlation driven capture and release in double quantum dots 2016 J. Phys: Condens. Matter
    28, 075301 
    article
    theory
    DOI
     
    Abstract: {We recently predicted that the interatomic Coulombic electron capture (ICEC) process, a long-range electron correlation driven capture process, is achievable in gated double quantum dots (DQDs). In ICEC an incoming electron is captured by one quantum dot (QD) and the excess energy is used to remove an electron from the neighboring QD. In this work we present systematic full three-dimensional electron dynamics calculations in quasi-one dimensional model potentials that allow for a detailed understanding of the connection between the DQD geometry and the reaction probability for the ICEC process. We derive an effective one-dimensional approach and show that its results compare very well with those obtained using the full three-dimensional calculations. This approach substantially reduces the computation times. The investigation of the electronic structure for various DQD geometries for which the ICEC process can take place clarify the origin of its remarkably high probability in the presence of two-electron resonances.}
    BibTeX:
    @article{Pont16,
      author = {Pont, F. M. and Bande, A. and Cederbaum, L. S. },
      title = {{Electron-correlation driven capture and release in double quantum dots}},
      journal = {J. Phys: Condens. Matter},
      year = {2016},
      volume = {28},
      issue = {7},
      pages = {075301},
      numpages = {15},
      note = {theory},
      doi = {http://dx.doi.org/10.1088/0953-8984/28/7/075301}
    }
    
    V. Stumpf, K. Gokhberg & L.S. Cederbaum The role of metal ions in X-ray-induced photochemistry 2016 Nature Chemistry
    8, 237 
    article
    theory
    DOI
     
    Abstract: {Metal centres in biomolecules are recognized as being particularly sensitive to radiation damage by X-ray photons. This results in such molecules being both susceptible to an effective X-ray-induced loss of function and problematic to study using X-ray diffraction methods, with reliable structures of the metal centres difficult to obtain. Despite the abundance of experimental evidence, the mechanistic details of radiation damage at metal centres are unclear. Here, using ab initio calculations, we show that the absorption of X-rays by microsolvated Mg2+ results in a complicated chain of ultrafast electronic relaxation steps that comprise both intra- and intermolecular processes and last for a few hundred femtoseconds. At the end of this cascade the metal reverts to its original charge state, the immediate environment becomes multiply ionized and large concentrations of radicals and slow electrons build up in the metal's vicinity. We conclude that such cascades involving metal ions are essential to our understanding of radiation chemistry and radiation damage in biological environments.}
    BibTeX:
    @article{Stumpf16,
      author = {Stumpf, V. and Gokhberg, K. and Cederbaum, L. S.},
      title = {{The role of metal ions in X-ray-induced photochemistry}},
      journal = {Nature Chemistry},
      year = {2016},
      volume = {8},
      pages = {237},
      numpages = {5},
      note = {theory},
      doi = {http://dx.doi.org/10.1038/nchem.2429}
    }
    
    E. Fasshauer Non-nearest neighbour ICD in clusters 2016 New J. Phys.
    18, 043028 
    article
    theory
    DOI
     
    Abstract: {Interatomic Coulombic decay (ICD) is an electronic decay process of excited, ionized systems. It has been shown to occur in a multitude of small and large systems. The effects of more than one possible decay partner are discussed in detail illustrated by simulated ICD electron spectra of NeAr clusters and pure Ne clusters. Hereby, the mostly underestimated contribution of decay with non-nearest neighbours is highlighted. In the neon clusters, the lifetime of the bulk atoms is found to be in excellent agreement with experiment (Jahnke et al 2004 Phys. Rev. Lett. 93 173401) while the lifetimes of the surface atoms differ significantly. Hence, the experimental lifetime can not purely be explained by the effect of the number of neighbours. We propose the possibility to investigate the transition from small clusters to the solid state by using the ICD electron spectra to distinguish between icosahedral and cuboctahedral cluster structures.}
    BibTeX:
    @article{Fasshauer16,
      author = {Fasshauer, E. },
      title = {{Non-nearest neighbour ICD in clusters}},
      journal = {New J. Phys.},
      year = {2016},
      volume = {18},
      issue = {4},
      pages = {043028},
      numpages = {10},
      note = {theory},
      doi = {http://dx.doi.org/10.1088/1367-2630/18/4/043028}
    }
    
    T. Goldzak, L. Gantz, I. Gilary, G. Bahir & N. Moiseyev Vertical currents due to interatomic Coulombic decay in experiments with two coupled quantum wells 2016 Phys. Rev. B
    93, 045310 
    article
    theory
    DOI
     
    Abstract: {Interatomic Coulombic decay (ICD) is an ionization phenomena that takes place due to the Coulombic electronic repulsion force that correlates the ionized electrons with the other electrons. Here we present an analytical analysis of the ICD in two coupled quantum wells (QWs) which shows that the ICD ionization of an electron is in the perpendicular direction to the semiconductor layers. This happens when two conditions are satisfied. The first condition requires the excitation of the two electrons from the valence band. The first electron is excited to the bottom of the excited subband in one quantum well, and the second to the bottom of the first subband of the adjacent QW. The second condition ensures that the distance between the wells is large enough. In our case the two QWs are far apart when the distance between the two QWs is larger than 80 Å. Only vertical currents are expected in such a case. These conditions can be verified by future experiments.}
    BibTeX:
    @article{Goldzak16,
      author = {Goldzak, T. and Gantz, L. and Gilary, I. and Bahir, G. and Moiseyev, N.},
      title = {{Vertical currents due to interatomic Coulombic decay in experiments with two coupled quantum wells}},
      journal = {Phys. Rev. B},
      year = {2016},
      volume = {93},
      issue = {4},
      pages = {045310},
      numpages = {4},
      note = {theory},
      doi = {http://dx.doi.org/10.1103/PhysRevB.93.045310}
    }
    
    R. Feifel, J.H.D. Eland, L. Storchi & F. Tarantelli Complete valence double photoionization of SF6 2005 J. Chem. Phys.
    122, 144309 
    article
    experiment & theory
    DOI
     
    Abstract: {Single photon double ionization of SF6 has been investigated at the photon energies 38.71, 40.814, and 48.372 eV by using a recently developed time-of-flight photoelectron-photoelectron coincidence spectroscopy technique which gives complete two-dimensional e--e- spectra. The first complete single photon double ionization electron spectrum of SF6 up to a binding energy of ~48 eV is presented and accurately interpreted with the aid of Green's function ADC(2) calculations. Spectra which reflect either mainly direct or mainly indirect (via interatomic coulombic decay of F 2s holes) double ionization of SF6 are extracted from the coincidence map and discussed. A previous, very low value for the onset of double ionization of SF6 is found to energetically coincide with a peak structure related to secondary inelastic scattering events.}
    BibTeX:
    @article{Feifel05,
      author = {Feifel, R. and Eland, J.H.D. and Storchi, L. and Tarantelli, F.},
      title = {{Complete valence double photoionization of SF6}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2005},
      volume = {122},
      issue = {14},
      pages = {144309},
      numpages = {9},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1063/1.1872837}
    }
    
    R.C. Bilodeau, C.W. Walter, I. Dumitriu, N.D. Gibson, G.D. Ackerman, J.D. Bozek, B.S. Rude, R. Santra, L.S. Cederbaum & N. Berrah Photo double detachment of CN-: Electronic decay from an inner-valence hole in molecular anions 2006 Chem. Phys. Lett.
    426, 237 
    article
    experiment & theory
    DOI
     
    Abstract: {The first measurements of inner-valence photodetachment from a molecular negative ion are presented. Experimental and theoretical studies of CN- photodetachment around the 2-electron threshold (25-90 eV) are reported. Included are measured absolute cross sections for CN+ production by photo double detachment of CN-, and for C+ and N+ fragments produced from the dissociation of the excited molecule. The measurements also reveal the signature of inner-valence autoionization, similar to the interatomic Coulombic decay (ICD) phenomenon. This work confirms the predicted effect, which should in general be present for molecular anions, even in very small molecules.}
    BibTeX:
    @article{Bilodeau06,
      author = {Bilodeau, R. C. and Walter, C. W. and Dumitriu, I. and Gibson, N. D. and Ackerman, G. D. and Bozek, J. D. and Rude, B. S. and Santra, R. and Cederbaum, L. S. and Berrah, N.},
      title = {{Photo double detachment of CN-: Electronic decay from an inner-valence hole in molecular anions}},
      journal = {Chem. Phys. Lett.},
      year = {2006},
      volume = {426},
      issue = {4--6},
      pages = {237},
      numpages = {5},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1016/j.cplett.2006.05.127}
    }
    
    X.-J. Liu, N. Saito, H. Fukuzawa, Y. Morishita, S. Stoychev, A. Kuleff, I.H. Suzuki, Y. Tamenori, R. Richter, G. Prümper & K. Ueda Evidence of sequential interatomic decay in argon trimers obtained by electron-triple-ion coincidence spectroscopy 2007 J. Phys. B: Atomic, Molecular and Optical Physics
    40, F1 
    article
    experiment & theory
    DOI
     
    Abstract: {Sequential interatomic decay, where the first step is an Auger decay with interatomic character and the second step is a pure interatomic Coulombic decay (ICD), is identified in Ar trimers Ar3. The 2p hole state in Ar3 decays via the L2,3M1M2,3 Auger to the one-site two-hole states Ar++(3s-13p-1)-Ar-Ar that couples to the two-site satellite states Ar+(3p-2nl)-Ar+(3p-1)-Ar. These states are subject to ICD to the states Ar+(3p-1)-Ar+(3p-1)-Ar+(3p-1), in which the nl electron fills the 3p hole in the same Ar site and one of the 3p electrons in the third Ar site is emitted as a slow ICD electron. This ICD process is identified unambiguously by electron-ion-ion-ion coincidence spectroscopy in which the kinetic energy of the slow ICD electron and the kinetic energy release among the three Ar+ ions are measured in coincidence.}
    BibTeX:
    @article{Liu07,
      author = {Liu, X.-J. and Saito, N. and Fukuzawa, H. and Morishita, Y. and Stoychev, S. and Kuleff, A. and Suzuki, I. H. and Tamenori, Y. and Richter, R. and Prümper, G. and Ueda, K.},
      title = {{Evidence of sequential interatomic decay in argon trimers obtained by electron-triple-ion coincidence spectroscopy}},
      journal = {J. Phys. B: Atomic, Molecular and Optical Physics},
      year = {2007},
      volume = {40},
      issue = {1},
      pages = {F1},
      numpages = {7},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1088/0953-4075/40/1/F01}
    }
    
    K. Kreidi, T. Jahnke, Th. Weber, T. Havermeier, X. Liu, Y. Morisita, S. Schössler, L.Ph.H. Schmidt, M. Schöffler, M. Odenweller, N. Neumann, L. Foucar, J. Titze, B. Ulrich, F. Sturm, C. Stuck, R. Wallauer, S. Voss, I. Lauter, H.K. Kim, M. Rudloff, H. Fukuzawa, G. Prümper, N. Saito, K. Ueda, A. Czasch, O. Jagutzki, H. Schmidt-Böcking, Stoychev S., Ph.V. Demekhin & R. Dorner Relaxation processes following 1s photoionization and Auger decay in Ne2 2008 Phys. Rev. A
    78, 043422 
    article
    experiment & theory
    DOI
     
    Abstract: {We used cold target recoil ion momentum spectroscopy for a comprehensive study of the decay of a neon dimer (Ne2) after removal of a 1s electron from one of the atoms of the dimer. Multiple decay pathways are found and identified, mostly being connected to different types of interatomic Coulombic decay (ICD) such as the ''direct'' ICD which happens via the transfer of a virtual photon, the ''exchange'' ICD via an electron transfer and the electron transfer mediated decay. A quantitative theoretical analysis of these decay processes can be found in the preceding paper by Demekhin et al. [Phys. Rev. A 78, 043421 (2008)], as well as in Stoychev et al. [J. Chem. Phys. 129, 074307 (2008)].}
    BibTeX:
    @article{Kreidi08_2,
      author = {Kreidi, K. and Jahnke, T. and Weber, Th. and Havermeier, T. and Liu, X. and Morisita, Y. and Schössler, S. and Schmidt, L.Ph.H. and Schöffler, M. and Odenweller, M. and Neumann, N. and Foucar, L. and Titze, J. and Ulrich, B. and Sturm, F. and Stuck, C. and Wallauer, R. and Voss, S. and Lauter, I. and Kim, H. K. and Rudloff, M. and Fukuzawa, H. and Prümper, G. and Saito, N. and Ueda, K. and Czasch, A. and Jagutzki, O. and Schmidt-Böcking, H. and Stoychev S. and Demekhin, Ph. V. and Dorner, R.},
      title = {{Relaxation processes following 1s photoionization and Auger decay in Ne2}},
      journal = {Phys. Rev. A },
      publisher = {APS},
      year = {2008},
      volume = {78},
      issue = {4},
      pages = {043422},
      numpages = {9},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.78.043422}
    }
    
    A.S. Sandhu, E. Gagnon, R. Santra, V. Sharma, W. Li, Ph. Ho, P. Ranitovic, C.L. Cocke, M.M. Murnane & H.C. Kapteyn Observing the Creation of Electronic Feshbach Resonances in Soft X-ray-Induced O2 Dissociation 2008 Science
    322, 1081 
    article
    experiment & theory
    DOI
     
    Abstract: {When an atom or molecule is ionized by an x-ray, highly excited states can be created that then decay, or autoionize, by ejecting a second electron from the ion. We found that autoionization after soft x-ray photoionization of molecular oxygen follows a complex multistep process. By interrupting the autoionization process with a short laser pulse, we showed that autoionization cannot occur until the internuclear separation of the fragments is greater than approximately 30 angstroms. As the ion and excited neutral atom separated, we directly observed the transformation of electronically bound states of the molecular ion into Feshbach resonances of the neutral oxygen atom that are characterized by both positive and negative binding energies. States with negative binding energies have not previously been predicted or observed in neutral atoms.}
    BibTeX:
    @article{Sandhu08,
      author = {Sandhu, A. S. and Gagnon, E. and Santra, R. and Sharma, V. and Li, W. and Ho, Ph. and Ranitovic, P. and Cocke, C. L. and Murnane, M. M. and Kapteyn, H. C.},
      title = {{Observing the Creation of Electronic Feshbach Resonances in Soft X-ray-Induced O2 Dissociation}},
      journal = {Science},
      year = {2008},
      volume = {322},
      issue = {5904},
      pages = {1081},
      numpages = {5},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1126/science.1164498}
    }
    
    W. Pokapanich, H. Bergersen, I.L. Bradeanu, R.R.T. Marinho, A. Lindblad, S. Legendre, A. Rosso, S. Svensson, O. Björneholm, M. Tchaplyguine, G. Öhrwall, N.V. Kryzhevoi & L.S. Cederbaum Auger Electron Spectroscopy as a Probe of the Solution of Aqueous Ions 2009 J. Am. Chem. Soc.
    131, 7264 
    article
    experiment & theory
    DOI
     
    Abstract: {Aqueous potassium chloride has been studied by synchrotron-radiation excited core-level photoelectron and Auger electron spectroscopy. In the Auger spectrum of the potassium ion, the main feature comprises the final states where two outer valence holes are localized on potassium. This spectrum exhibits also another feature at a higher kinetic energy which is related to final states where outer valence holes reside on different subunits. Through ab initio calculations for microsolvated clusters, these subunits have been assigned as potassium ions and the surrounding water molecules. The situation is more complicated in the Auger spectrum of the chloride anion. One-center and multicenter final states are present here as well but overlap energetically.}
    BibTeX:
    @article{Pokapanich09,
      author = {Pokapanich, W. and Bergersen, H. and Bradeanu, I. L. and Marinho, R.R.T. and Lindblad, A. and Legendre, S. and Rosso, A. and Svensson, S. and Björneholm, O. and Tchaplyguine, M. and Öhrwall, G. and Kryzhevoi, N. V. and Cederbaum, L. S.},
      title = {{Auger Electron Spectroscopy as a Probe of the Solution of Aqueous Ions}},
      journal = {J. Am. Chem. Soc.},
      year = {2009},
      volume = {131},
      issue = {21},
      pages = {7264},
      numpages = {8},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1021/ja8096866}
    }
    
    K. Kreidi, Ph.V. Demekhin, T. Jahnke, Th. Weber, T. Havermeier, X. Liu, Y. Morisita, S. Schössler, L.Ph.H. Schmidt, M. Schöffler, M. Odenweller, N. Neumann, L. Foucar, J. Titze, B. Ulrich, F. Sturm, C. Stuck, R. Wallauer, S. Voss, I. Lauter, H.K. Kim, M. Rudloff, H. Fukuzawa, G. Prümper, N. Saito, K. Ueda, A. Czasch, O. Jagutzki, H. Schmidt-Böcking, S. Scheit, L.S. Cederbaum & R. Dorner Photo- and Auger-Electron Recoil Induced Dynamics of Interatomic Coulombic Decay 2009 Phys. Rev. Lett.
    103, 033001 
    article
    experiment & theory
    DOI
     
    Abstract: {At photon energies near the Ne K edge it is shown that for 1s ionization the Auger electron, and for 2s ionization the fast photoelectron, launch vibrational wave packets in a Ne dimer. These wave packets then decay by emission of a slow electron via interatomic Coulombic decay (ICD). The measured and computed ICD electron spectra are shown to be significantly modified by the recoil induced nuclear motion.}
    BibTeX:
    @article{Kreidi09,
      author = {Kreidi, K. and Demekhin, Ph. V. and Jahnke, T. and Weber, Th. and Havermeier, T. and Liu, X. and Morisita, Y. and Schössler, S. and Schmidt, L.Ph.H. and Schöffler, M. and Odenweller, M. and Neumann, N. and Foucar, L. and Titze, J. and Ulrich, B. and Sturm, F. and Stuck, C. and Wallauer, R. and Voss, S. and Lauter, I. and Kim, H. K. and Rudloff, M. and Fukuzawa, H. and Prümper, G. and Saito, N. and Ueda, K. and Czasch, A. and Jagutzki, O. and Schmidt-Böcking, H. and Scheit, S. and Cederbaum, L. S. and Dorner, R.},
      title = {{Photo- and Auger-Electron Recoil Induced Dynamics of Interatomic Coulombic Decay}},
      journal = {Phys. Rev. Lett. },
      publisher = {APS},
      year = {2009},
      volume = {103},
      issue = {3},
      pages = {033001},
      numpages = {4},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.103.033001}
    }
    
    K. Kreidi, T. Jahnke, T.H. Weber, T. Havermeier, R.E. Grisenti, X. Liu, Y. Morisita, S. Schössler, L.Ph.H. Schmidt, M. Schöffler, M. Odenweller, N. Neumann, L. Foucar, J. Titze, B. Ulrich, F. Sturm, C. Stuck, R. Wallauer, S. Voss, I. Lauter, H.K. Kim, M. Rudloff, H. Fukuzawa, G. Prümper, N. Saito, K. Ueda, A. Czasch, O. Jagutzki, H. Schmidt-Böcking, S.K. Semenov, N.A. Cherepkov & R. Dörner Localization of inner shell photoelectron emission and interatomic Coulombic decay in neon dimers 2010 J. Phys.: Conf. Series.
    212, 012007 
    proceedings
    experiment & theory
    DOI
     
    Abstract: {By using the COLd Target Recoil Ion Momentum Spectroscopy (COLTRIMS) we have investigated the 1s photoionization of neon dimers. Interatomic Coulombic Decay (ICD) takes place in the asymmetric charge breakup Ne2+/Ne1+. This breakup is used to determine whether the inner shell vacancies, resulting out of the photoionization of the dimer, and the valence shell vacancies, resulting out of the ICD, are localized at one of the atoms or delocalized over the two equivalent sites of the neon dimer.}
    BibTeX:
    @proceedings{Kreidi10,
      author = {Kreidi, K. and Jahnke, T. and Weber, T. H. and Havermeier, T. and Grisenti, R. E. and Liu, X. and Morisita, Y. and Schössler, S. and Schmidt, L.Ph.H. and Schöffler, M. and Odenweller, M. and Neumann, N. and Foucar, L. and Titze, J. and Ulrich, B. and Sturm, F. and Stuck, C. and Wallauer, R. and Voss, S. and Lauter, I. and Kim, H. K. and Rudloff, M. and Fukuzawa, H. and Prümper, G. and Saito, N. and Ueda, K. and Czasch, A. and Jagutzki, O. and Schmidt-Böcking, H. and Semenov, S. K. and Cherepkov, N. A. and Dörner, R.},
      title = {{Localization of inner shell photoelectron emission and interatomic Coulombic decay in neon dimers}},
      journal = {J. Phys.: Conf. Series.},
      series= {International Symposium on (e,2e), Double Photoionization and Related Topics & 15th International Symposium on Polarization and Correlation in Electronic and Atomic Collisions},
      year = {2010},
      volume = {212},
      pages = {012007},
      numpages = {5},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1088/1742-6596/212/1/012007}
    }
    
    A. Yagishita, J. Adachi & M. Yamazaki Photoemission dynamics in the molecular frame 2010 J. Phys.: Conf. Series.
    212, 012010 
    proceedings
    experiment & theory
    DOI
     
    Abstract: {Photoemission dynamics, based on the molecular frame photoelectron angular distribution, is reported. In the fast decay channel leading to Ne+ + Ne2+ of Ne2 dimer, the molecular frame photoelectron measurements have been realized, and the core-hole localization observed. However, in the slow decay channel leading to Ne+ + Ne+, such measurements have not been applicable as expected. The molecular frame photoemission study has been extended to a non-axially symmetric H2O molecule, and its experimental result has been well explained by a simple scattering model which is widely used in surface science}
    BibTeX:
    @proceedings{Yagishita10,
      author = {Yagishita, A. and Adachi, J. and Yamazaki, M.},
      title = {{Photoemission dynamics in the molecular frame}},
      journal = {J. Phys.: Conf. Series.},
      series= {International Symposium on (e,2e), Double Photoionization and Related Topics & 15th International Symposium on Polarization and Correlation in Electronic and Atomic Collisions},
      year = {2010},
      volume = {212},
      pages = {012010},
      numpages = {6},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1088/1742-6596/212/1/012010}
    }
    
    N. Sisourat, N.V. Kryzhevoi, P. Kolorenč, S. Scheit, T. Jahnke & L.S. Cederbaum Ultralong-range energy transfer by interatomic Coulombic decay in an extreme quantum system 2010 Nature Physics
    6, 508 
    article
    experiment & theory
    DOI
     
    Abstract: {When an atom is electronically excited, it relaxes by emitting a photon or an electron. These carry essential information on the electronic structure of their emitter. However, if an atom is embedded in a chemical environment, another ultrafast non-radiative decay process called interatomic Coulombic decay (ICD) can become operative. As ICD occurs only in the presence of neighbours, it is highly sensitive to that environment. Therefore, it has the potential to become a powerful spectroscopic method to probe the close environment of a system. ICD has been observed experimentally in van der Waals clusters as well as in hydrogen-bonded systems. A key feature of ICD is that the excited atom can transfer its excess energy to its neighbours over large distances. The giant extremely weakly bound helium dimer is a perfect candidate to investigate how far two atoms can exchange energy. We report here that the two helium atoms within the dimer can exchange energy by ICD over distances of more than 45 times their atomic radius. Moreover, we demonstrate that ICD spectroscopy can be used for imaging vibrational wavefunctions of the ionized-excited helium dimer.}
    BibTeX:
    @article{Sisourat10_1,
      author = {Sisourat, N. and Kryzhevoi, N. V. and Kolorenč, P. and Scheit, S. and Jahnke, T. and Cederbaum, L. S.},
      title = {{Ultralong-range energy transfer by interatomic Coulombic decay in an extreme quantum system}},
      journal = {Nature Physics},
      year = {2010},
      volume = {6},
      pages = {508},
      numpages = {4},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1038/NPHYS1685}
    }
    
    T. Havermeier, K. Kreidi, R. Wallauer, S. Voss, M. Schöffler, S. Schössler, L. Foucar, N. Neumann, J. Titze, H. Sann, M. Kühnel, J. Voigtsberger, N. Sisourat, W. Schöllkopf, H. Schmidt-Böcking, R.E. Grisenti, R. Dörner & T. Jahnke Angular distributions of photoelectrons and interatomic-Coulombic-decay electrons from helium dimers: Strong dependence on the internuclear distance 2010 Phys. Rev. A
    82, 063405 
    article
    experiment & theory
    DOI
     
    Abstract: {In the present paper we show, that the absorption of a single photon can singly ionize both atoms of a helium dimer (He2+): ionization with simultaneous excitation of one atom followed by deexcitation via Interatomic Coulombic Decay leads to the ejection of an electron from each of the the two atoms of the dimer. Using the COLTRIMS technique we obtained angular distributions of these electrons in the laboratory frame and in the molecular frame. We observe a pronounced variation of these distributions for different regions of kinetic energy releases of the ions.}
    BibTeX:
    @article{Havermeier10_2,
      author = {Havermeier, T. and Kreidi, K. and Wallauer, R. and Voss, S. and Schöffler, M. and Schössler, S. and Foucar, L. and Neumann, N. and Titze, J. and Sann, H. and Kühnel, M. and Voigtsberger, J. and Sisourat, N. and Schöllkopf, W. and Schmidt-Böcking, H. and Grisenti, R. E. and Dörner, R. and Jahnke, T. },
      title = {{Angular distributions of photoelectrons and interatomic-Coulombic-decay electrons from helium dimers: Strong dependence on the internuclear distance}},
      journal = {Phys. Rev. A},
      publisher = {AIP},
      year = {2010},
      volume = {82},
      issue = {6},
      pages = {063405},
      numpages = {5},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.82.063405}
    }
    
    N. Sisourat, H. Sann, N.V. Kryzhevoi, P. Kolorenč, T. Havermeier, F. Sturm, T. Jahnke, H.-K. Kim, R. Dörner & L.S. Cederbaum Interatomic electronic decay driven by nuclear motion 2010 Phys. Rev. Lett.
    105, 173401 
    article
    experiment & theory
    DOI
     
    Abstract: {The interatomic electronic decay after inner-valence ionization of a neon atom by a single photon in a neon-helium dimer is investigated. The excited neon atom relaxes via interatomic Coulombic decay and the excess energy is transferred to the helium atom and ionizes it. We show that the decay process is only possible if the dimer's bond stretches up to 6.2 Å, i.e., to more than twice the equilibrium interatomic distance of the neutral dimer. Thus, it is demonstrated that the electronic decay, taking place at such long distances, is driven by the nuclear motion.}
    BibTeX:
    @article{Sisourat10_3,
      author = {Sisourat, N. and Sann, H. and Kryzhevoi, N. V. and Kolorenč, P. and Havermeier, T. and Sturm, F. and Jahnke, T. and Kim, H.-K. and Dörner, R. and Cederbaum, L. S.},
      title = {{Interatomic electronic decay driven by nuclear motion}},
      journal = {Phys. Rev. Lett.},
      publisher = {AIP},
      year = {2010},
      volume = {105},
      issue = {17},
      pages = {173401},
      numpages = {4},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.105.173401}
    }
    
    W. Pokapanich, N.V. Kryzhevoi, N. Ottosson, S. Svensson, L.S. Cederbaum, G. Öhrwall & O. Björneholm Ionic-charge dependence of the intermolecular Coulombic decay time-scale for aqueous ions probed by the core-hole clock 2011 J. Am. Chem. Soc.
    133, 13430 
    article
    experiment & theory
    DOI
     
    Abstract: {Auger electron spectroscopy combined with theoretical calculations have been applied to investigate the decay of the Ca 2p core hole of aqueous Ca2+. Beyond the localized two-hole final states on the calcium ion, originating from a normal Auger process, we have further identified the final states delocalized between the calcium ion and its water surroundings and produced by core level intermolecular Coulombic decay (ICD) processes. By applying the core-hole clock method, the time scale of the core level ICD was determined to be 33±1 fs for the 2p core hole of the aqueous Ca2+. The comparison of this time constant to those associated with the aqueous K+, Na+, Mg2+, and Al3+ ions reveals differences of one and up to two orders of magnitude. Such large variations in the characteristic time scales of the core level ICD processes is qualitatively explained by different internal decay mechanisms in different ions as well as by different ion-solvent distances and interactions.}
    BibTeX:
    @article{Pokapanich11_1,
      author = {Pokapanich, W. and Kryzhevoi, N. V. and Ottosson, N. and Svensson, S. and Cederbaum, L. S. and Öhrwall, G. and Björneholm, O. },
      title = {{Ionic-charge dependence of the intermolecular Coulombic decay time-scale for aqueous ions probed by the core-hole clock}},
      journal = {J. Am. Chem. Soc.},
      year = {2011},
      volume = {133},
      issue = {34},
      pages = {13430},
      numpages = {7},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1021/ja203430s}
    }
    
    T. Ouchi, K. Sakai, H. Fukuzawa, I. Higuchi, Ph.V. Demekhin, Y.-C. Chiang, S.D. Stoychev, A.I. Kuleff, T. Mazza, M. Schöffler, K. Nagaya, M. Yao, Y. Tamenori, N. Saito & K. Ueda Interatomic Coulombic decay following Ne 1s Auger decay in NeAr 2011 Phys. Rev. A
    83, 053415 
    article
    experiment & theory
    DOI
     
    Abstract: {Using momentum-resolved electron-ion multicoincidence spectroscopy, we have investigated Interatomic Coulombic Decay (ICD) in the heteronuclear NeAr dimer following Ne 1s Auger decay. The measured intensity ratio for the three ICD transitions Ne2+(2s-12p-1  1P)Ar to Ne2+(2p-2  1S)-Ar+(3p-1), Ne2+(2s-12p-1  1P)Ar to Ne2+(2p-2  1D)-Ar+(3p-1), and Ne2+(2s-12p-1  3P)Ar to Ne2+(2p-2  3P)-Ar+(3p-1) reasonably agree with predictions. The kinetic energy release distribution for the fragmentation to Ne2+(2p-2  1D)-Ar+(3p-1) after the ICD transition from singlet Ne2+(2s-12p-1  1P)Ar state, which is a mirror image of the kinetic energy distribution of the emitted ICD electrons, suggests that the corresponding ICD rate is roughly twice lower than predicted by ab-initio calculations. }
    BibTeX:
    @article{Ouchi11_1,
      author = {Ouchi, T. and Sakai, K. and Fukuzawa, H. and Higuchi, I. and Demekhin, Ph. V. and Chiang, Y.-C. and Stoychev, S. D. and Kuleff, A. I. and Mazza, T. and Schöffler, M. and Nagaya, K. and Yao, M. and Tamenori, Y. and Saito, N. and Ueda, K.},
      title = {{Interatomic Coulombic decay following Ne 1s Auger decay in NeAr}},
      journal = {Phys. Rev. A},
      year = {2011},
      volume = {83},
      issue = {5},
      pages = {053415},
      numpages = {6},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.83.053415}
    }
    
    T. Ouchi, K. Sakai, H. Fukuzawa, X.-J. Liu, I. Higuchi, Y. Tamenori, K. Nagaya, H. Iwayama, M. Yao, D. Zhang, D. Ding, A.I. Kuleff, S.D. Stoychev, Ph.V. Demekhin, N. Saito & K. Ueda Three-electron interatomic coulombic decay from the inner-valence double-vacancy states in NeAr 2011 Phys. Rev. Lett
    107, 053401 
    article
    experiment & theory
    DOI
     
    Abstract: {We have unambiguously identified interatomic Coulombic decay (ICD) in NeAr from the inner-valence double-vacancy state Ne-Ar2+(3s-2) to outer-valence triple-vacancy states Ne+(2p-1)-Ar2+(3p-2) by momentum-resolved electron-ion multicoincidence. This is the first observation of ICD where three electrons (3e) participate in. The results suggest that this 3e ICD is significantly faster than other competing processes like fluorescence decay and charge transfer via curve crossing. }
    BibTeX:
    @article{Ouchi11_2,
      author = {Ouchi, T. and Sakai, K. and Fukuzawa, H. and Liu, X.-J. and Higuchi, I. and Tamenori, Y. and Nagaya, K. and Iwayama, H. and Yao, M. and Zhang, D. and Ding, D. and Kuleff, A. I. and Stoychev, S. D. and Demekhin, Ph. V. and Saito, N. and Ueda, K.},
      title = {{Three-electron interatomic coulombic decay from the inner-valence double-vacancy states in NeAr}},
      journal = {Phys. Rev. Lett},
      year = {2011},
      volume = {107},
      issue = {5},
      pages = {053401},
      numpages = {4},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.107.053401}
    }
    
    J. Titze, M. Schöffler, H.K. Kim, F. Trinter, M. Waitz, J. Voigtsberger, N. Neumann, B. Ulrich, K. Kreidi, R. Wallauer, M. Odenweller, T. Havermeier, S. Schössler, M. Meckel, Foucar, T. Jahnke, A. Czasch, L.Ph.H. Schmidt, O. Jagutzki, R.E. Grisenti, H. Schmidt-Böcking, H.J. Lüdde & R. Dörner Ionization dynamics of helium dimers in fast collisions with He++ 2011 Phys. Rev. Lett
    106, 033201 
    article
    experiment & theory
    DOI
     
    Abstract: {By employing the cold target recoil ion momentum spectroscopy technique, we have investigated the (He+, He+) breakup of a helium dimer (He2) caused by transfer ionization and double capture in collisions with alpha particles (E = 150 keV/u). Surprisingly, the results show a two-step process as well as an one-step process followed by electron exchange. In addition, interatomic Coulombic decay [L. S. Cederbaum, J. Zobeley, and F. Tarantelli, Phys. Rev. Lett. 79, 4778 (1997).] is observed in an ion collision for the first time.}
    BibTeX:
    @article{Titze11,
      author = {Titze, J. and Schöffler, M. and Kim, H. -K. and Trinter, F. and Waitz, M. and Voigtsberger, J. and Neumann, N. and Ulrich, B. and Kreidi, K. and Wallauer, R. and Odenweller, M. and Havermeier, T. and Schössler, S. and Meckel, M. and Foucar, and Jahnke, T. and Czasch, A. and Schmidt, L.Ph.H. and Jagutzki, O. and Grisenti, R. E. and Schmidt-Böcking, H. and Lüdde, H. J. and Dörner, R. },
      title = {{Ionization dynamics of helium dimers in fast collisions with He++}},
      journal = {Phys. Rev. Lett},
      publisher = {AIP},
      year = {2011},
      volume = {106},
      issue = {3},
      pages = {033201},
      numpages = {4},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.106.033201}
    }
    
    K. Sakai, S. Stoychev, T. Ouchi, I. Higuchi, M. Schöffler, T. Mazza, H. Fukuzawa, K. Nagaya, M. Yao, Y. Tamenori, A.I. Kuleff, N. Saito & K. Ueda Electron-transfer-mediated decay and interatomic coulombic decay from the triply ionized states in argon dimers 2011 Phys. Rev. Lett.
    106, 033401 
    article
    experiment & theory
    DOI
     
    Abstract: {We report the first observation of electron-transfer-mediated decay (ETMD) and interatomic Coulombic decay (ICD) from the triply charged states with an inner-valence vacancy, using the Ar dimer as an example. These ETMD and ICD processes, which lead to fragmentation of Ar3+-Ar into Ar2+-Ar2+ and Ar3+-Ar+, respectively, are unambiguously identified by electron-ion-ion coincidence spectroscopy in which the kinetic energy of the ETMD or ICD electron and the kinetic energy release between the two fragment ions are measured in coincidence.}
    BibTeX:
    @article{Sakai11,
      author = {Sakai, K. and Stoychev, S. and Ouchi, T. and Higuchi, I. and Schöffler, M. and Mazza, T. and Fukuzawa, H. and Nagaya, K. and Yao, M. and Tamenori, Y. and Kuleff, A. I. and Saito, N. and Ueda, K.},
      title = {{Electron-transfer-mediated decay and interatomic coulombic decay from the triply ionized states in argon dimers}},
      journal = {Phys. Rev. Lett.},
      publisher = {AIP},
      year = {2011},
      volume = {106},
      issue = {3},
      pages = {033401},
      numpages = {4},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.106.033401}
    }
    
    R.W. Dunford, S.H. Southworth, D. Ray, E.P. Kanter, B. Krässig, L. Young, D.A. Arms, E.M. Dufresne, D.A. Walko, O. Vendrell, S.-K. Son & R. Santra Evidence for interatomic Coulombic decay in Xe K-shell-vacancy decay of XeF2 2012 Phys. Rev. A
    86, 033401 
    article
    experiment & theory
    DOI
     
    Abstract: {Charge production, charge redistribution, and ion fragmentation are explored in the decay of a Xe K-shell vacancy in XeF2. Coincidence measurements of all ionic fragments in XeF2 provide evidence that an interatomic-Coulombic-decay-like (ICD-like) process plays a role in the cascade decay. The signature of the ICD-like process is an enhancement of the total number of electrons ejected as compared to the case of atomic Xe. The results indicate that the F atoms participate in the decay cascade within the first few femtoseconds after core-hole formation and that fragmentation begins during the decay process. }
    BibTeX:
    @article{Dunford12,
      author = {Dunford, R. W. and Southworth, S. H. and Ray, D. and Kanter, E. P. and Krässig, B. and Young, L. and Arms, D. A. and Dufresne, E. M. and Walko, D. A. and Vendrell, O. and Son, S.-K. and Santra, R.},
      title = {{Evidence for interatomic Coulombic decay in Xe K-shell-vacancy decay of XeF2}},
      journal = {Phys. Rev. A},
      year = {2012},
      volume = {86},
      issue = {3},
      pages = {033401},
      numpages = {11},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.86.033401}
    }
    
    S.K. Semenov, K. Kreidi, T. Jahnke, Th. Weber, T. Havermeier, R.E. Grisenti, X. Liu, Y. Morisita, L.Ph.H. Schmidt, M. Schöffler, M. Odenweller, N. Neumann, L. Foucar, J. Titze, B. Ulrich, F. Sturm, H.K. Kim, K. Ueda, A. Czasch, O. Jagutzki, N.A. Cherepkov & R. Dörner Interatomic Coulombic decay of fixed-in-space neon dimers 2012 Phys. Rev. A
    85, 043421 
    article
    experiment & theory
    DOI
     
    Abstract: {The detailed theoretical and experimental analysis of the angular distributions of electrons from interatomic Coulombic decay (ICD) of the Ne dimer in the molecular frame is performed. In the initial state the doubly charged dimer ion has one 2s and one 2p vacancies on one atom. After the ICD process the neutral neon atom is ionized and the triply charged molecular ion dissociates into singly and doubly charged atomic ions, Ne2+(2p-2)+ Ne+(2p-1). From the coincident measurement of kinetic energy release (KER) of the ions and the ICD electron the decay channel can be identified unambiguously. The most detailed experimental data have been obtained for the singlet dicationic state Ne2+(2p-2)[1D]. Different KER energies correspond to different internuclear distances at which the ICD process takes place. In experiment the data have been presented for three regions of KER energies, and the corresponding calculations have been performed for three fixed internuclear distances. In calculations we imply that all the electrons in Ne2 to a good approximation are localized. However, we need to retain the molecular character of the dimer wave functions which opens the possibility for the ICD process. To do it, we calculate at first the Hartree-Fock ground state wave functions of the neutral Ne2 dimer using the standard procedure for homonuclear diatomic molecules corresponding to D∞h symmetry group. For the doubly charged ion Ne22+ with two vacancies on one atom the symmetry is lowered to C∞v , and we are looking now for the set of one-electron Hartree-Fock wave functions which are localized either on the left or on the right atom as a linear combination of symmetry adopted wave functions. The theory correctly reproduces the experimental data and predicts the sharp variation of the angular distributions as a function of internuclear distance. }
    BibTeX:
    @article{Semenov12,
      author = {Semenov, S. K. and Kreidi, K. and Jahnke, T. and Weber, Th. and Havermeier, T. and Grisenti, R. E. and Liu, X. and Morisita, Y. and Schmidt, L.Ph.H. and Schöffler, M. and Odenweller, M. and Neumann, N. and Foucar, L. and Titze, J. and Ulrich, B. and Sturm, F. and Kim, H.K. and Ueda, K. and Czasch, A. and Jagutzki, O. and Cherepkov, N. A. and Dörner, R.},
      title = {{Interatomic Coulombic decay of fixed-in-space neon dimers}},
      journal = {Phys. Rev. A},
      year = {2012},
      volume = {85},
      issue = {4},
      pages = {043421},
      numpages = {9},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.85.043421}
    }
    
    S. Thürmer, I. Unger, P. Slavíček & B. Winter Relaxation of Electronically Excited Hydrogen Peroxide in Liquid Water: Insights from Auger-Electron Emission 2013 J. Phys. Chem. C
    117, 22268 
    article
    experiment & theory
    DOI
     
    Abstract: {Autoionization electron spectroscopy is applied to study non-radiative relaxation processes of hydrogen-peroxide aqueous solution irradiated by soft X-rays. The high-kinetic energy part of the oxygen 1s H2O2(aq) Auger-electron spectrum reveals di-cationic final states with considerably lower energy than for neat liquid water. Assisted by quantum chemical calculations, it is argued that such lower-energy states arise from two fundamentally different relaxation processes. One is (local) Auger decay, yielding H2O22+(aq) species, and here the low final-state energy arises from charge delocalization across the molecular O–O bond. Alternatively, non-local di-cationic states can form, corresponding to a charge-separated complex comprising H2O2 and a neighboring water molecule. Different charge-separation mechanisms, depending on whether or not proton dynamics of the core-level excited- or ionized H2O2 molecule is involved, are discussed. We also present for the first time the partial electron-yield X-ray absorption spectrum of liquid water, which is useful in interpreting the respective spectra from H2O2 in water, especially when identifying solute-specific excitations. }
    BibTeX:
    @article{Thuermer13b,
      author = {Thürmer, S. and Unger, I. and Slavíček, P. and Winter, B. },
      title = {{Relaxation of Electronically Excited Hydrogen Peroxide in Liquid Water: Insights from Auger-Electron Emission}},
      journal = {J. Phys. Chem. C},
      year = {2013},
      volume = {117},
      issue = {43},
      pages = {22268},
      numpages = {8},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1021/jp401569w}
    }
    
    L.G.M. Pettersson Radiation chemistry: Radical water 2013 Nature Chemistry
    5, 553 
    article
    experiment & theory
    DOI
     
    Abstract: {Radiation of sufficient energy can knock out a tightly bound core-electron from the inner shell of a water molecule, leaving behind a short-lived, highly excited state. Now, through electron spectroscopy and theoretical simulations, these states have been observed to undergo previously unconsidered proton-mediated processes in solution. }
    BibTeX:
    @article{Pettersson13,
      author = {Pettersson, L.G.M. },
      title = {{Radiation chemistry: Radical water}},
      journal = {Nature Chemistry},
      year = {2013},
      volume = {5},
      pages = {553},
      numpages = {2},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1038/nchem.1686}
    }
    
    S. Thürmer, M. Ončák, N. Ottosson, R. Seidel, U. Hergenhahn, S.E. Bradforth, P. Slavíček & B. Winter On the nature and origin of dicationic, charge-separated species formed in liquid water on X-ray irradiation 2013 Nature Chemistry
    5, 590 
    article
    experiment & theory
    DOI
     
    Abstract: {To understand the yield and patterns of damage in aqueous condensed matter, including biological systems, it is essential to identify the initial products subsequent to the interaction of high-energy radiation with liquid water. Until now, the observation of several fast reactions induced by energetic particles in water was not possible on their characteristic timescales. Therefore, some of the reaction intermediates involved, particularly those that require nuclear motion, were not considered when describing radiation chemistry. Here, through a combined experimental and theoretical study, we elucidate the ultrafast proton dynamics in the first few femtoseconds after X-ray core-level ionization of liquid water. We show through isotope analysis of the Auger spectra that proton-transfer dynamics occur on the same timescale as electron autoionization. Proton transfer leads to the formation of a Zundel-type intermediate [HO*⋅⋅⋅H⋅⋅⋅H2O]+, which further ionizes to form a so-far unnoticed type of dicationic charge-separated species with high internal energy. We call the process proton-transfer mediated charge separation. }
    BibTeX:
    @article{Thuermer13a,
      author = {Thürmer, S. and Ončák, M. and Ottosson, N. and Seidel, R. and Hergenhahn, U. and Bradforth, S. E. and Slavíček, P. and Winter, B. },
      title = {{On the nature and origin of dicationic, charge-separated species formed in liquid water on X-ray irradiation}},
      journal = {Nature Chemistry},
      year = {2013},
      volume = {5},
      pages = {590},
      numpages = {7},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1038/nchem.1680}
    }
    
    K. Schnorr, A. Senftleben, M. Kurka, A. Rudenko, L. Foucar, G. Schmid, A. Broska, T. Pfeifer, K. Meyer, D. Anielski, R. Boll, D. Rolles, M. Kübel, M.F. Kling, Y.H. Jiang, S. Mondal, T. Tachibana, K. Ueda, T. Marchenko, M. Simon, G. Brenner, R. Treusch, S. Scheit, V. Averbukh, J. Ullrich, C.D. Schröter & R. Moshammer Time-Resolved Measurement of Interatomic Coulombic Decay in Ne2 2013 Phys. Rev. Lett.
    111, 093402 
    article
    experiment & theory
    DOI
     
    Abstract: {The lifetime of interatomic Coulombic decay (ICD) [L. S. Cederbaum et al., Phys. Rev. Lett. 79 4778 (1997)] in Ne2 is determined via an extreme ultraviolet pump-probe experiment at the Free-Electron Laser in Hamburg. The pump pulse creates a 2s inner-shell vacancy in one of the two Ne atoms, whereupon the ionized dimer undergoes ICD resulting in a repulsive Ne+(2p-1) – Ne+(2p-1) state, which is probed with a second pulse, removing a further electron. The yield of coincident Ne+ – Ne2+ pairs is recorded as a function of the pump-probe delay, allowing us to deduce the ICD lifetime of the Ne2+(2s-1) state to be 150±50 fs, in agreement with quantum calculations. }
    BibTeX:
    @article{Schnorr13,
      author = {Schnorr, K. and Senftleben, A. and Kurka, M. and Rudenko, A. and Foucar, L. and Schmid, G. and Broska, A. and Pfeifer, T. and Meyer, K. and Anielski, D. and Boll, R. and Rolles, D. and Kübel, M. and Kling, M. F. and Jiang, Y. H. and Mondal, S. and Tachibana, T. and Ueda, K. and Marchenko, T. and Simon, M. and Brenner, G. and Treusch, R. and Scheit, S. and Averbukh, V. and Ullrich, J. and Schröter, C. D. and Moshammer, R.},
      title = {{Time-Resolved Measurement of Interatomic Coulombic Decay in Ne2}},
      journal = {Phys. Rev. Lett.},
      year = {2013},
      volume = {111},
      issue = {9},
      pages = {093402},
      numpages = {5},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.111.093402}
    }
    
    F. Trinter, J.B. Williams, M. Weller, M. Waitz, M. Pitzer, J. Voigtsberger, C. Schober, G. Kastirke, C. Müller, C. Goihl, P. Burzynski, F. Wiegandt, T. Bauer, R. Wallauer, H. Sann, A. Kalinin, L.Ph.H. Schmidt, M. Schöffler, N. Sisourat & T. Jahnke Evolution of Interatomic Coulombic Decay in the Time Domain 2013 Phys. Rev. Lett.
    111, 093401 
    article
    experiment & theory
    DOI
     
    Abstract: {During the past 15 years a novel decay mechanism of excited atoms has been discovered and investigated. This so-called interatomic Coulombic decay (ICD) involves the chemical environment of the electronically excited atom: the excitation energy is transferred (in many cases over long distances) to a neighbor of the initially excited particle usually ionizing that neighbor. It turned out that ICD is a very common decay route in nature as it occurs across van der Waals and hydrogen bonds. The time evolution of ICD is predicted to be highly complex, as its efficiency strongly depends on the distance of the atoms involved and this distance typically changes during the decay. Here we present the first direct measurement of the temporal evolution of ICD using a novel experimental approach. }
    BibTeX:
    @article{Trinter13a,
      author = {Trinter, F. and Williams, J. B. and Weller, M. and Waitz, M. and Pitzer, M. and Voigtsberger, J. and Schober, C. and Kastirke, G. and Müller, C. and Goihl, C. and Burzynski, P. and Wiegandt, F. and Bauer, T. and Wallauer, R. and Sann, H. and Kalinin, A. and Schmidt, L.Ph.H. and Schöffler, M. and Sisourat, N. and Jahnke, T.},
      title = {{Evolution of Interatomic Coulombic Decay in the Time Domain}},
      journal = {Phys. Rev. Lett.},
      year = {2013},
      volume = {111},
      issue = {9},
      pages = {093401},
      numpages = {5},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.111.093401}
    }
    
    F. Trinter, J.B. Williams, M. Weller, M. Waitz, M. Pitzer, J. Voigtsberger, C. Schober, G. Kastirke, C. Müller, C. Goihl, P. Burzynski, F. Wiegandt, R. Wallauer, A. Kalinin, L.Ph.H. Schmidt, M. Schöffler, Y.-C. Chiang, K. Gokhberg, T. Jahnke & R. Dörner Vibrationally resolved decay width of interatomic Coulombic decay in HeNe 2013 Phys. Rev. Lett.
    111, 233004 
    article
    experiment & theory
    DOI
     
    Abstract: {We investigate the ionization of HeNe from below the He 1s3p excitation to the He ionization threshold. We observe HeNe+ ions with an enhancement by more than a factor of 60 when the He side couples resonantly to the radiation field. These ions are an experimental proof of a two-center resonant photoionization mechanism predicted by Najjari et al. [Phys. Rev. Lett. 105, 153002 (2010)]. Furthermore, our data provide electronic and vibrational state resolved decay widths of interatomic Coulombic decay in HeNe dimers. We find that the interatomic Coulombic decay lifetime strongly increases with increasing vibrational state.}
    BibTeX:
    @article{Trinter13b,
      author = {Trinter, F. and Williams, J. B. and Weller, M. and Waitz, M. and Pitzer, M. and Voigtsberger, J. and Schober, C. and Kastirke, G. and Müller, C. and Goihl, C. and Burzynski, P. and Wiegandt, F. and Wallauer, R. and Kalinin, A. and Schmidt, L.Ph.H. and Schöffler, M. and Chiang, Y.-C. and Gokhberg, K. and Jahnke, T. and Dörner, R.},
      title = {{Vibrationally resolved decay width of interatomic Coulombic decay in HeNe}},
      journal = {Phys. Rev. Lett.},
      year = {2013},
      volume = {111},
      issue = {23},
      pages = {233004},
      numpages = {5},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.111.233004}
    }
    
    P. Slavíček, B. Winter, L.S. Cederbaum & Kryzhevoi N.V. Proton-transfer mediated enhancement of non-local electronic relaxation processes in X-ray irradiated liquid water 2014 J. Am. Chem. Soc.
    136, 18170 
    article
    experiment & theory
    DOI
     
    Abstract: {We have simulated the oxygen 1s Auger-electron spectra of normal and heavy liquid water using ab initio and quantum dynamical methods. The computed spectra are analyzed and compared to recently reported experimental data. The electronic relaxation in liquid water exposed to ionizing X-ray radiation is shown to be far more diverse and complex than anticipated, and extremely different than for an isolated water molecule. A core-level ionized water molecule in the liquid phase, in addition to a local Auger process, relaxes through non-local energy- and charge-transfer, such as Intermolecular Coulombic Decay (ICD) and Electron Transfer Mediated Decay (ETMD). We evaluate the relative efficiencies for these three classes of relaxation processes. The quantitative estimates for the relative efficiencies of different electronic decay modes help determining yields of various reactive species produced by ionizing X-rays. The ETMD processes which are considered here for the first time in the core-level regime are found to have a surprisingly high efficiency. Importantly, we find that all non-local electronic relaxation processes are significantly enhanced by ultrafast proton transfer between the core-ionized water and neighboring molecules.}
    BibTeX:
    @article{Slavicek14,
      author = {Slavíček, P. and Winter, B. and Cederbaum, L. S. and Kryzhevoi N. V.},
      title = {{Proton-transfer mediated enhancement of non-local electronic relaxation processes in X-ray irradiated liquid water}},
      journal = {J. Am. Chem. Soc.},
      year = {2014},
      volume = {136},
      issue = {52},
      pages = {18170},
      numpages = {7},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1021/ja5117588}
    }
    
    E. Fasshauer, M. Förstel, S. Pallmann, M. Pernpointner & U. Hergenhahn Using ICD for structural analysis of clusters: a case study on NeAr clusters 2014 New J. Phys.
    16, 103026 
    article
    experiment & theory
    DOI
     
    Abstract: {We present a method to utilize interatomic Coulombic decay (ICD) to retrieve information about the mean geometric structures of heteronuclear clusters. It is based on observation and modelling of competing ICD channels, which involve the same initial vacancy, but energetically different final states with vacancies in different components of the cluster. Using binary rare gas clusters of Ne and Ar as an example, we measure the relative intensity of ICD into (Ne+)2 and Ne+Ar+ final states with spectroscopically well separated ICD peaks. We compare in detail the experimental ratios of the Ne-Ne and Ne-Ar ICD contributions and their positions and widths to values calculated for a diverse set of possible structures. We conclude that NeAr clusters exhibit a core-shell structure with an argon core surrounded by complete neon shells and, possibly, further an incomplete shell of neon atoms for the experimental conditions investigated. Our analysis allows one to differentiate between clusters of similar size and stochiometric Ar content, but different internal structure. We find evidence for ICD of Ne 2s-1, producing Ar+ vacancies in the second coordination shell of the initial site.}
    BibTeX:
    @article{Fasshauer14,
      author = {Fasshauer, E. and Förstel, M. and Pallmann, S. and Pernpointner, M. and Hergenhahn, U.},
      title = {{Using ICD for structural analysis of clusters: a case study on NeAr clusters}},
      journal = {New J. Phys.},
      year = {2014},
      volume = {16},
      pages = {103026},
      numpages = {32},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1088/1367-2630/16/10/103026}
    }
    
    P. Burzynski, F. Trinter, J.B. Williams, M. Weller, M. Waitz, M. Pitzer, J. Voigtsberger, C. Schober, G. Kastirke, C. Müller, C. Goihl, F. Wiegandt, R. Wallauer, A. Kalinin, L. Ph.H. Schmidt, M. Schöffler, G. Schiwietz, N. Sisourat, T. Jahnke & R. Dörner Interatomic-Coulombic-decay-induced recapture of photoelectrons in helium dimers 2014 Phys. Rev. A
    90, 022515 
    article
    experiment & theory
    DOI
     
    Abstract: {We investigate the onset of photoionization shake-up-induced interatomic Coulombic decay (ICD) in He2 at the He+* (n=2) threshold by detecting two He+ ions in coincidence. We find this threshold to be shifted towards higher energies compared to the same threshold in the monomer. The shifted onset of ion pairs created by ICD is attributed to a recapture of the threshold photoelectron after the emission of the faster ICD electron.}
    BibTeX:
    @article{Burzynski14,
      author = {Burzynski, P. and Trinter, F. and Williams, J. B. and Weller, M. and Waitz, M. and Pitzer, M. and Voigtsberger, J. and Schober, C. and Kastirke, G. and Müller, C. and Goihl, C. and Wiegandt, F. and Wallauer, R. and Kalinin, A. and Schmidt, L. Ph. H. and Schöffler, M. and Schiwietz, G. and Sisourat, N. and Jahnke, T. and Dörner, R.},
      title = {{Interatomic-Coulombic-decay-induced recapture of photoelectrons in helium dimers}},
      journal = {Phys. Rev. A},
      year = {2014},
      volume = {90},
      issue = {2},
      pages = {022515},
      numpages = {5},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevA.90.022515}
    }
    
    K. Schnorr, A. Senftleben, G. Schmid, S. Augustin, M. Kurka, A. Rudenko, L. Foucar, A. Broska, K. Meyer, D. Anielski, D. Anielski, R. Boll, D. Rolles, M. Kübel, M.F. Kling, Y.H. Jiang, S. Mondal, T. Tachibana, K. Ueda, T. Marchenko, M. Simon, G. Brenner, R. Treusch, S. Scheit, V. Averbukh, J. Ullrich, T. Pfeifer, C.D. Schröter & R. Moshammer Time-resolved study of ICD in Ne dimers using FEL radiation 2015 J. Electron. Spectrosc. Relat. Phenom.
    204, 245 
    article
    experiment & theory
    DOI
     
    Abstract: {Interatomic Coulombic Decay (ICD) is a relaxation phenomenon, which takes place in weakly bound atomic and molecular systems, typically within a few to hundreds of femtoseconds depending on the system and the particular decay mechanism. The creation of ICD-active states requires the production of highly excited systems, usually populated by innershell ionization or excitation. To this end, XUV and X-ray radiation from synchrotrons was conventionally applied for the majority of experiments due to the desired state-selective ionization of certain sub-shells. The advent of Free-Electron Lasers (FELs) has enabled an entirely new class of experiments, which finally allow to trace ICD directly in the time domain due to the femtosecond pulse duration. Within this paper, the first time-resolved ICD measurement using an XUV-pump-XUV-probe scheme will be discussed in detail. The experiment was performed on neon dimers and ICD was triggered by removing a 2s electron from one of the neon atoms using a 58 eV pulse from the FEL in Hamburg (FLASH). The onset of ICD was probed with a delayed copy of the trigger pulse that further ionized one of the two Ne+ ions emerging after ICD. Thus, the delay-dependent yield of coincident Ne+ + Ne2+ ion pairs contains the lifetime of the 2s-innershell vacancy decaying via ICD. The result of 150 fs ± 50 fs is in good agreement with theory but only for those calculations that explicitly take nuclear motion into account.}
    BibTeX:
    @article{Schnorr15,
      author = {Schnorr, K. and Senftleben, A. and Schmid, G. and Augustin, S. and Kurka, M. and Rudenko, A. and Foucar, L. and Broska, A. and Meyer, K. and Anielski, D. and Anielski, D. and Boll, R. and Rolles, D. and Kübel, M. and Kling, M. F. and Jiang, Y. H. and Mondal, S. and Tachibana, T. and Ueda, K. and Marchenko, T. and Simon, M. and Brenner, G. and Treusch, R. and Scheit, S. and Averbukh, V. and Ullrich, J. and Pfeifer, T. and Schröter, C. D. and Moshammer, R.},
      title = {{Time-resolved study of ICD in Ne dimers using FEL radiation}},
      journal = {J. Electron. Spectrosc. Relat. Phenom.},
      year = {2015},
      volume = {204},
      pages = {245},
      numpages = {12},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1016/j.elspec.2015.07.009}
    }
    
    A. Dubrouil, M. Reduzzi, M. Devetta, C. Feng, J. Hummert, P. Finetti, O. Plekan, C. Grazioli, M. Di Fraia, V. Lyamayev, A. La Forge, R. Katzy, F. Stienkemeier, Y. Ovcharenko, M. Coreno, N. Berrah, K. Motomura, S. Mondal, K. Ueda, K.C. Prince, C. Callegari, A.I. Kuleff, Ph.V. Demekhin & G. Sansone Two-photon resonant excitation of interatomic coulombic decay in neon dimers 2015 J. Phys. B: Atomic, Molecular and Optical Physics
    48, 204005 
    article
    experiment & theory
    DOI
     
    Abstract: {The recent availability of intense and ultrashort extreme ultraviolet sources opens up the possibility of investigating ultrafast electronic relaxation processes in matter in an unprecedented regime. In this work we report on the observation of two-photon excitation of interatomic Coulombic decay (ICD) in neon dimers using the tunable intense pulses delivered by the free electron laser FERMI. The unique characteristics of FERMI (narrow bandwidth, spectral stability, and tunability) allow one to resonantly excite specific ionization pathways and to observe a clear signature of the ICD mechanism in the ratio of the ion yield created by Coulomb explosion. The present experimental results are explained by ab initio electronic structure and nuclear dynamics calculations.}
    BibTeX:
    @article{Dubrouil15,
      author = {Dubrouil, A. and Reduzzi, M. and Devetta, M. and Feng, C. and Hummert, J. and Finetti, P. and Plekan, O. and Grazioli, C. and Di Fraia, M. and Lyamayev, V. and La Forge, A. and Katzy, R. and Stienkemeier, F. and Ovcharenko, Y. and Coreno, M. and Berrah, N. and Motomura, K. and Mondal, S. and Ueda, K. and Prince, K. C. and Callegari, C. and Kuleff, A. I. and Demekhin, Ph. V. and Sansone, G.},
      title = {{Two-photon resonant excitation of interatomic coulombic decay in neon dimers}},
      journal = {J. Phys. B: Atomic, Molecular and Optical Physics},
      year = {2015},
      volume = {48},
      issue = {20},
      pages = {204005},
      numpages = {8},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1088/0953-4075/48/20/204005}
    }
    
    T. Jahnke Interatomic and intermolecular Coulombic decay: the coming of age story 2015 J. Phys. B: Atomic, Molecular and Optical Physics
    48, 082001 
    article
    experiment & theory
    DOI
     
    Abstract: {In pioneering work by Cederbaum et al an excitation mechanism was proposed that occurs only in loosely bound matter (Cederbaum et al 1997 Phys. Rev. Lett. 79 4778): it turned out, that (in particular) in cases where a local Auger decay is energetically forbidden, an excited atom or molecule is able to decay in a scheme which was termed 'interatomic Coulombic decay' (or 'intermolecular Coulombic decay') (ICD). As ICD occurs, the excitation energy is released by transferring it to an atomic or molecular neighbor of the initially excited particle. As a consequence the neighboring atom or molecule is ionized as it receives the energy. A few years later the existence of ICD was confirmed experimentally (Marburger et al 2003 Phys. Rev. Lett. 90 203401; Jahnke et al 2004 Phys. Rev. Lett. 93 163401; Öhrwall et al 2004 Phys. Rev. Lett. 93 173401) by different techniques. Since this time it has been found that ICD is not (as initially suspected) an exotic feature of van der Waals or hydrogen bonded systems, but that ICD is a very general and common feature occurring after a manifold of excitation schemes and in numerous weakly bound systems, as revealed by more than 200 publications. It was even demonstrated, that ICD can become more efficient than a local Auger decay in some system. This review will concentrate on recent experimental investigations on ICD. It will briefly introduce the phenomenon and give a short summary of the 'early years' of ICD (a detailed view on this episode of investigations can be found in the review article by U Hergenhahn with the same title (Hergenhahn 2011 J. Electron Spectrosc. Relat. Phenom. 184 78)). More recent articles will be presented that investigate the relevance of ICD in biological systems and possible radiation damage of such systems due to ICD. The occurrence of ICD and ICD-like processes after different excitation schemes and in different systems is covered in the middle section: in that context the helium dimer (He2) is a particularly interesting (and exotic) system in which ICD was detected. It was employed in several publications to elucidate the strong impact of nuclear motion on ICD and its longrange-character. The review will present these findings and their initial theoretical predictions and give insight into most recent time-resolved measurements of ICD.}
    BibTeX:
    @article{Jahnke15,
      author = {Jahnke, T. },
      title = {{Interatomic and intermolecular Coulombic decay: the coming of age story}},
      journal = {J. Phys. B: Atomic, Molecular and Optical Physics},
      year = {2015},
      volume = {48},
      issue = {8},
      pages = {082001},
      numpages = {20},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1088/0953-4075/48/8/082001}
    }
    
    I. Unger, D. Hollas, R. Seidel, E.F. Thürmer, S. Aziz, P. Slavíček & B. Winter Control of X-ray Induced Electron and Nuclear Dynamics in Ammonia and Glycine Aqueous Solution via Hydrogen Bonding 2015 J. Phys. Chem. B
    119, 10750 
    article
    experiment & theory
    DOI
     
    Abstract: {Recently, a new family of autoionization processes has been identified in aqueous phases. The processes are initiated by core-electron ionization of a solute molecule and involve proton transfer along the solute-solvent hydrogen bond. As a result, short-lived singly charged cations form with structures sharing a proton between solute and solvent molecules. These molecular transients decay by autoionization, which creates reactive dicationic species with the positive charges delocalized over the entire molecular entity. Here, we investigate the ultrafast electron and nuclear dynamics following the core ionization of hydrated ammonia and glycine. Both molecules serve as models for exploring the possible role of the nonlocal relaxation processes in the chemical reactivity at the interface between, for instance, a protein surface and aqueous solution. The nature of the postionization dynamical processes is revealed by high-accuracy Auger-electron spectroscopy measurements on liquid microjets in vacuum. The proton-transfer-mediated processes are identified by electron signals in the high-energy tail of the Auger spectra with no analogue in the Auger spectra of the corresponding gas-phase molecule. This high-energy tail is suppressed for deuterated molecules. Such an isotope effect is found to be smaller for aqueous ammonia as compared to the hydrated H2O molecule, wherein hydrogen bonds are strong. An even weaker hydrogen bonding for the hydrated amino groups in glycine results in a negligibly small proton transfer. The dynamical processes and species formed upon the nitrogen-1s core-level ionization are interpreted using methods of quantum chemistry and molecular dynamics. With the assistance of such calculations, we discuss the conditions for the proton-transfer-mediated relaxation processes to occur. We also consider the solvent librational dynamics as an alternative intermolecular ultrafast relaxation pathway. In addition, we provide experimental evidence for the umbrella-type motion in aqueous ammonia upon core ionization. This intramolecular channel proceeds in parallel with intermolecular relaxation processes in the solution. }
    BibTeX:
    @article{Unger15,
      author = {Unger, I. and Hollas, D. and Seidel, R. and Thürmer, S. Aziz, E. F. and Slavíček, P. and Winter, B. },
      title = {{Control of X-ray Induced Electron and Nuclear Dynamics in Ammonia and Glycine Aqueous Solution via Hydrogen Bonding}},
      journal = {J. Phys. Chem. B},
      year = {2015},
      volume = {119},
      issue = {33},
      pages = {10750},
      numpages = {10},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1021/acs.jpcb.5b07283}
    }
    
    B. Schütte, M. Arbeiter, T. Fennel, G. Jabbari, A.I. Kuleff, M.J.J. Vrakking & A. Rouzée Correlated electronic decay following intense near-infrared ionization of clusters 2015 J. Phys.: Conf. Series.
    635, 012025 
    proceedings
    experiment & theory
    DOI
     
    Abstract: {We report on a novel correlated electronic decay process following extensive Rydberg atom formation in clusters ionized by intense near-infrared fields. A peak close to the atomic ionization potential is found in the electron kinetic energy spectrum. This new contribution is attributed to an energy transfer between two electrons, where one electron decays from a Rydberg state to the ground state and transfers its excess energy to a weakly bound cluster electron in the environment that can escape from the cluster. The process is a result of nanoplasma formation and is therefore expected to be important, whenever intense laser pulses interact with nanometer-sized particles. }
    BibTeX:
    @proceedings{Schuette15b,
      author = {Schütte, B. and Arbeiter, M. and Fennel, T. and Jabbari, G. and Kuleff, A. I. and Vrakking, M.J.J. and Rouzée, A.},
      title = {{Correlated electronic decay following intense near-infrared ionization of clusters}},
      journal = {J. Phys.: Conf. Series.},
      series= {XXIX International Conference on Photonic, Electronic, and Atomic Collisions (ICPEAC2015)},
      year = {2015},
      volume = {635},
      pages = {012025},
      numpages = {6},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1088/1742-6596/635/1/012025}
    }
    
    B. Schütte, M. Arbeiter, T. Fennel, G. Jabbari, A.I. Kuleff, M.J.J. Vrakking & A. Rouzée Observation of correlated electronic decay in expanding clusters triggered by near-infrared fields 2015 Nature Communications
    6, 8596 
    article
    experiment & theory
    DOI
     
    Abstract: {When an excited atom is embedded into an environment, novel relaxation pathways can emerge that are absent for isolated atoms. A well-known example is interatomic Coulombic decay, where an excited atom relaxes by transferring its excess energy to another atom in the environment, leading to its ionization. Such processes have been observed in clusters ionized by extreme-ultraviolet and X-ray lasers. Here, we report on a correlated electronic decay process that occurs following nanoplasma formation and Rydberg atom generation in the ionization of clusters by intense, non-resonant infrared laser fields. Relaxation of the Rydberg states and transfer of the available electronic energy to adjacent electrons in Rydberg states or quasifree electrons in the expanding nanoplasma leaves a distinct signature in the electron kinetic energy spectrum. These so far unobserved electron-correlation-driven energy transfer processes may play a significant role in the response of any nano-scale system to intense laser light.}
    BibTeX:
    @article{Schuette15a,
      author = {Schütte, B. and Arbeiter, M. and Fennel, T. and Jabbari, G. and Kuleff, A. I. and Vrakking, M.J.J. and Rouzée, A.},
      title = {{Observation of correlated electronic decay in expanding clusters triggered by near-infrared fields}},
      journal = {Nature Communications},
      year = {2015},
      volume = {6},
      pages = {8596},
      numpages = {7},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1038/ncomms9596}
    }
    
    M. Magrakvelidze, R. De, M.H. Javani, M.E. Madjet, Manson S.T. & H.S. Chakraborty Coherence of Auger and inter-Coulombic decay processes in the photoionization of Ar@C60 versus Kr@C60 2016 Eur. Phys. J. D.
    70, 96 
    article
    experiment & theory
    DOI
     
    Abstract: {For the asymmetric spherical dimer of an endohedrally confined atom and a host fullerene, an innershell vacancy of either system can decay through the continuum of an outer electron hybridized between the systems. Such decays, viewed as coherent superpositions of the single-center Auger and two-center inter-Coulombic (ICD) amplitudes, are found to govern leading decay mechanisms in noble-gas endofullerenes, and are likely omnipresent in this class of nanomolecules. A comparison between resulting autoionizing resonances calculated in the photoionization of Ar@C60 and Kr@C60 exhibits details of the underlying processes.}
    BibTeX:
    @article{Magrakvelidze16,
      author = {Magrakvelidze, M. and De, R. and Javani, M. H. and Madjet, M. E. and Manson S. T. and Chakraborty, H. S. },
      title = {{Coherence of Auger and inter-Coulombic decay processes in the photoionization of Ar@C60 versus Kr@C60}},
      journal = {Eur. Phys. J. D.},
      year = {2016},
      volume = {70},
      issue = {4},
      pages = {96},
      numpages = {7},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1140/epjd/e2016-60703-y}
    }
    
    R. De, M. Magrakvelidze, M.E. Madjet, Manson S.T. & H.S. Chakraborty First prediction of inter-Coulombic decay of C60 inner vacancies through the continuum of confined atoms 2016 J. Phys. B: Atomic, Molecular and Optical Physics
    49, 11LT01 
    article
    experiment & theory
    DOI
     
    Abstract: {Considering the photoionization of Ar@C60 and Kr@C60 endofullerenes, the decay of C60 innershell excitations through the outershell continuum of the confined atom via the inter-Coulombic decay (ICD) pathway is detailed. Excitations to atom-C60 hybrid states, when these states exist, can induce coherence between ICD and electron-transfer mediated decay (ETMD). This should be the dominant above-threshold decay process for a variety of confined systems, and the strength of these resonances is such that they should be amenable for study by photoelectron spectroscopy.}
    BibTeX:
    @article{De16,
      author = {De, R. and Magrakvelidze, M. and Madjet, M. E. and Manson S. T. and Chakraborty, H. S. },
      title = {{First prediction of inter-Coulombic decay of C60 inner vacancies through the continuum of confined atoms}},
      journal = {J. Phys. B: Atomic, Molecular and Optical Physics},
      year = {2016},
      volume = {49},
      issue = {11},
      pages = {11LT01},
      numpages = {5},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1088/0953-4075/49/11/11LT01}
    }
    
    P. Kolorenč, V. Averbukh, R. Feifel & J. Eland Collective relaxation processes in atoms, molecules and clusters 2016 J. Phys. B: Atomic, Molecular and Optical Physics
    49, 082001 
    article
    experiment & theory
    DOI
     
    Abstract: {Electron correlation is an essential driver of a variety of relaxation processes in excited atomic and molecular systems. These are phenomena which often lead to autoionization typically involving two-electron transitions, such as the well-known Auger effect. However, electron correlation can give rise also to higher-order processes characterized by multi-electron transitions. Basic examples include simultaneous two-electron emission upon recombination of an inner-shell vacancy (double Auger decay) or collective decay of two holes with emission of a single electron. First reports of this class of processes date back to the 1960s, but their investigation intensified only recently with the advent of free-electron lasers. High fluxes of high-energy photons induce multiple excitation or ionization of a system on the femtosecond timescale and under such conditions the importance of multi-electron processes increases significantly. We present an overview of experimental and theoretical works on selected multi-electron relaxation phenomena in systems of different complexity, going from double Auger decay in atoms and small molecules to collective interatomic autoionization processes in nanoscale samples. }
    BibTeX:
    @article{Kolorenc16,
      author = {Kolorenč, P. and Averbukh, V. and Feifel, R. and Eland, J. },
      title = {{Collective relaxation processes in atoms, molecules and clusters}},
      journal = {J. Phys. B: Atomic, Molecular and Optical Physics},
      year = {2016},
      volume = {49},
      issue = {8},
      pages = {082001},
      numpages = {18},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1088/0953-4075/49/8/082001}
    }
    
    P. Slavíček, N.V. Kryzhevoi, E.F. Aziz & B. Winter Relaxation Processes in Aqueous Systems upon X-ray Ionization: Entanglement of Electronic and Nuclear Dynamics 2016 J. Phys. Chem. Lett.
    7, 234 
    article
    experiment & theory
    DOI
     
    Abstract: {The knowledge of primary processes following the interaction of high-energy radiation with molecules in liquid phase is rather limited. In the present perspective, we report on a newly discovered type of relaxation process involving simultaneous autoionization and proton transfer between adjacent molecules, so called proton transfer mediated charge separation (PTM-CS) process. Within PTM-CS, transients with a half-transferred proton are formed within a few femtoseconds after the core-level ionization event. Subsequent non-radiative decay of the highly non-equilibrium transients leads to a series of reactive species which have not been considered in any high-energy radiation process in water. Non-local electronic decay processes are surprisingly accelerated upon proton dynamics. Such strong coupling of electronic and nuclear dynamics is a general phenomenon for hydrogen-bonded systems, however, its probability correlates strongly with hydration geometry. We suggest that the newly observed processes will impact future high-energy radiation-chemistry-relevant modeling, and we envision application of autoionization spectroscopy for identification of solution structure details. }
    BibTeX:
    @article{Slavicek16,
      author = {Slavíček, P. and Kryzhevoi, N. V. and Aziz, E. F. and Winter, B. },
      title = {{Relaxation Processes in Aqueous Systems upon X-ray Ionization: Entanglement of Electronic and Nuclear Dynamics}},
      journal = {J. Phys. Chem. Lett.},
      year = {2016},
      volume = {7},
      pages = {234},
      numpages = {10},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1021/acs.jpclett.5b02665}
    }
    
    A.C. LaForge, V. Stumpf, K. Gokhberg, J. von Vangerow, F. Stienkemeier, N.V. Kryzhevoi, P. O'Keeffe, A. Ciavardini, S.R. Krishnan, M. Coreno, K.C. Prince, R. Richter, R. Moshammer, T. Pfeifer, L.S. Cederbaum & M. Mudrich Enhanced Ionization of Embedded Clusters by Electron-Transfer-Mediated Decay in Helium Nanodroplets 2016 Phys. Rev. Lett.
    116, 203001 
    article
    experiment & theory
    DOI
     
    Abstract: {We report the observation of electron-transfer-mediated decay (ETMD) involving magnesium (Mg) clusters embedded in helium (He) nanodroplets. ETMD is initiated by the ionization of He followed by removal of two electrons from the Mg clusters of which one is transferred to the He ion while the other electron is emitted into the continuum. The process is shown to be the dominant ionization mechanism for embedded clusters for photon energies above the ionization potential of He. For Mg clusters larger than five atoms we observe stable doubly ionized clusters. Thus, ETMD provides an efficient pathway to the formation of doubly ionized cold species in doped nanodroplets.}
    BibTeX:
    @article{LaForge16,
      author = {LaForge, A. C. and Stumpf, V. and Gokhberg, K. and von Vangerow, J. and Stienkemeier, F. and Kryzhevoi, N. V. and O'Keeffe, P. and Ciavardini, A. and Krishnan, S. R. and Coreno, M. and Prince, K. C. and Richter, R. and Moshammer, R. and Pfeifer, T. and Cederbaum, L. S. and Mudrich, M.},
      title = {{Enhanced Ionization of Embedded Clusters by Electron-Transfer-Mediated Decay in Helium Nanodroplets}},
      journal = {Phys. Rev. Lett.},
      year = {2016},
      volume = {116},
      issue = {20},
      pages = {203001},
      numpages = {5},
      note = {experiment & theory},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.116.203001}
    }
    
    R. Thissen, P. Lablanquie, R.I. Hall, M. Ukai & K. Ito Photoionization of argon, krypton and xenon clusters in the inner valence shell region 1998 Eur. Phys. J. D: Atomic, Molecular, Optical and Plasma Physics
    4, 335 
    article
    experiment
    DOI
     
    Abstract: {Photoionization of rare gas clusters in the innervalence shell region has been investigated using threshold photoelectron and photoion spectrometers and synchrotron radiation. Two classes of states are found to play an important role: (A) valence states, correlated to dissociation limits involving an ion with a hole in its innervalence ns shell, (B) Rydberg states correlated to dissociation limits involving an ion with a hole in its outervalence np shell plus an excited neutral atom. In dimers, class A states are 'bright', that is, accessible by photoionization, and serve as an entrance step to form the class B 'dark' states; this character fades as the size of the cluster increases. In the dimer, the 'Mulliken' valence state is found to present a shallow potential well housing a few vibrational levels; it is predissociated by the class B Rydberg states. During the predissociation a remarkable energy transfer process is observed from the excited ion that loses its innershell electron to its neutral partner.}
    BibTeX:
    @article{Thissen98,
      author = {Thissen, R. and Lablanquie, P. and Hall, R. I. and Ukai, M. and Ito, K.},
      title = {{Photoionization of argon, krypton and xenon clusters in the inner valence shell region}},
      journal = {Eur. Phys. J. D: Atomic, Molecular, Optical and Plasma Physics},
      year = {1998},
      volume = {4},
      issue = {3},
      pages = {335},
      numpages = {8},
      note = {experiment},
      doi = {http://dx.doi.org/10.1007/s100530050217}
    }
    
    T.D. Thomas, C. Miron, K. Wiesner, P. Morin, T.X. Carroll & L.J. Saethre Anomalous Natural Linewidth in the 2p Photoelectron Spectrum of SiF4 2002 Phys. Rev. Lett.
    89, 223001 
    article
    experiment
    DOI
     
    Abstract: {The silicon 2p photoelectron spectra for SiH4, SiF4, and SiCl4 have been analyzed to give the natural linewidths of the Si 2p hole states, which reflect the Auger decay rates of the states. For SiH4 the measured width of 38 meV is in approximate agreement with the prediction of the one-center model (32 meV), but that for SiF4 of 79 meV is more than 5 times the value of 14 meV predicted by this model. Approximate theoretical calculations indicate that valence electrons from the fluorine atoms of SiF4 play an important role in the Auger decay via interatomic processes.}
    BibTeX:
    @article{Thomas02,
      author = {Thomas, T. D. and Miron, C. and Wiesner, K. and Morin, P. and Carroll, T. X. and Saethre, L. J.},
      title = {{Anomalous Natural Linewidth in the 2p Photoelectron Spectrum of SiF4}},
      journal = {Phys. Rev. Lett.},
      publisher = {American Physical Society},
      year = {2002},
      volume = {89},
      issue = {22},
      pages = {223001},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.89.223001}
    }
    
    S. Marburger, O. Kugeler, U. Hergenhahn & T. Möller Experimental Evidence for Interatomic Coulombic Decay in Ne Clusters 2003 Phys. Rev. Lett.
    90, 203401 
    article
    experiment
    DOI
     
    Abstract: {Electron spectra of photoexcited Ne clusters are shown to display a signal at low kinetic energies that is neither present in the Ne monomer nor at photon energies below the inner-valence 2s threshold. These findings are strong evidence for the existence of interatomic Coulombic decays (ICD), a mechanism that was recently predicted theoretically [Phys. Rev. Lett. 79, 4778 (1997)]. In ICD, an inner-valence hole state in a weakly bonded system can undergo ultrafast relaxation due to energy transfer to a neighboring atom, followed by electron emission from this neighboring site.}
    BibTeX:
    @article{Marburger03,
      author = {Marburger, S. and Kugeler, O. and Hergenhahn, U. and Möller, T. },
      title = {{Experimental Evidence for Interatomic Coulombic Decay in Ne Clusters}},
      journal = {Phys. Rev. Lett.},
      publisher = {American Physical Society},
      year = {2003},
      volume = {90},
      issue = {20},
      pages = {203401},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.90.203401}
    }
    
    T. Jahnke, A. Czasch, M.S. Schöffler, S. Schössler, A. Knapp, M. Käsz, J. Titze, C. Wimmer, K. Kreidi, R.E. Grisenti, A. Staudte, O. Jagutzki, U. Hergenhahn, H. Schmidt-Böcking & R. Dörner Experimental Observation of Interatomic Coulombic Decay in Neon Dimers 2004 Phys. Rev. Lett.
    93, 163401 
    article
    experiment
    DOI
     
    Abstract: {Recently Cederbaum et al. [Phys. Rev. Lett. 79, 4778 (1997)] predicted a new decay channel of excited atoms and molecules termed interatomic Coulombic decay (ICD). In ICD the deexcitation energy is transferred via virtual photon exchange to a neighboring atom, which releases it by electron emission. We report on an experimental observation of ICD in 2s ionized neon dimers. The process is unambiguously identified by detecting the energy of two Ne1+ fragments and the ICD electron in coincidence, yielding a clean, background free experimental spectral distribution of the ICD electrons.}
    BibTeX:
    @article{Jahnke04,
      author = {Jahnke, T. and Czasch, A. and Schöffler, M. S. and Schössler, S. and Knapp, A. and Käsz, M. and Titze, J. and Wimmer, C. and Kreidi, K. and Grisenti, R. E. and Staudte, A. and Jagutzki, O. and Hergenhahn, U. and Schmidt-Böcking, H. and Dörner, R. },
      title = {{Experimental Observation of Interatomic Coulombic Decay in Neon Dimers}},
      journal = {Phys. Rev. Lett.},
      publisher = {American Physical Society},
      year = {2004},
      volume = {93},
      issue = {16},
      pages = {163401},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.93.163401}
    }
    
    G. Öhrwall, M. Tchaplyguine, M. Lundwall, R. Feifel, H. Bergersen, T. Rander, A. Lindblad, J. Schulz, S. Peredkov, S. Barth, S. Marburger, U. Hergenhahn, S. Svensson & O. Björneholm Femtosecond Interatomic Coulombic Decay in Free Neon Clusters: Large Lifetime Differences between Surface and Bulk 2004 Phys. Rev. Lett.
    93, 173401 
    article
    experiment
    DOI
     
    Abstract: {A quantitative determination of 2s vacancy lifetimes in surface and bulk atoms of free Ne clusters has been made. While for free atoms the 2s inner-valence hole has a ps lifetime, it reduces to 6±1 fs for cluster bulk atoms. For surface atoms, the lifetime is on average longer than 30 fs. The lifetime estimate was obtained from fits of high-resolution photoelectron spectra of Ne clusters. The shortening of the lifetime is attributed to the coordination dependent interatomic Coulombic decay, which is extremely sensitive to internuclear distances.}
    BibTeX:
    @article{Ohrwall04,
      author = {Öhrwall, G. and Tchaplyguine, M. and Lundwall, M. and Feifel, R. and Bergersen, H. and Rander, T. and Lindblad, A. and Schulz, J. and Peredkov, S. and Barth, S. and Marburger, S. and Hergenhahn, U. and Svensson, S. and Björneholm, O. },
      title = {{Femtosecond Interatomic Coulombic Decay in Free Neon Clusters: Large Lifetime Differences between Surface and Bulk}},
      journal = {Phys. Rev. Lett.},
      publisher = {American Physical Society},
      year = {2004},
      volume = {93},
      issue = {17},
      pages = {173401},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.93.173401}
    }
    
    I.L. Bradeanu, R. Flesch, M. Meyer, H.-W. Jochims & E. Rühl Radiative relaxation in 2p-excited argon clusters: Evidence for the interatomic Coulombic decay mechanism 2005 Eur. Phys. J. D: Atomic, Molecular, Optical and Plasma Physics
    36, 173 
    article
    experiment
    DOI
     
    Abstract: {The emission of ultraviolet fluorescence radiation from variable size argon clusters is investigated with high spectral resolution in the Ar 2p-excitation regime. The fluorescence excitation spectra reveal strong fluorescence intensity in the Ar 2p-continuum, but no evidence for the occurrence of discrete low-lying core-exciton states in the near-edge regime. This finding is different from the absorption and photoionization cross section of argon clusters and the solid. The dispersed fluorescence shows a broad molecular band centered near 280 nm. The present work indicates that double and triple ionization via the LMM-Auger decay are required to initiate the fluorescence processes in the Ar 2p-continuum. The present results are consistent with the formation of singly charged, excited moieties within the clusters, which are assigned as sources of the radiative emission in the 280 nm regime. A fast energy transfer process (interatomic Coulombic decay (ICD)), which has been proposed by recent theoretical work, is assigned to be primarily the origin of these singly charged, excited cations besides intra-cluster electron impact ionization by the Auger electrons. Our findings give first possible experimental evidence for ICD in the core level regime.}
    BibTeX:
    @article{Bradeanu05,
      author = {Bradeanu, I. L. and Flesch, R. and Meyer, M. and Jochims, H.-W. and Rühl, E.},
      title = {{Radiative relaxation in 2p-excited argon clusters: Evidence for the interatomic Coulombic decay mechanism}},
      journal = {Eur. Phys. J. D: Atomic, Molecular, Optical and Plasma Physics},
      year = {2005},
      volume = {36},
      issue = {2},
      pages = {173},
      numpages = {6},
      note = {experiment},
      doi = {http://dx.doi.org/10.1140/epjd/e2005-00223-5}
    }
    
    S. Barth, S. Joshi, S. Marburger, V. Ulrich, A. Lindblad, G. Öhrwall, O. Björneholm & U. Hergenhahn Observation of resonant Interatomic Coulombic Decay in Ne clusters 2005 J. Chem. Phys.
    122, 241102 
    article
    experiment
    DOI
     
    Abstract: {We have measured the electron spectra of Ne clusters after excitation with photon energies around the 2s inner valence threshold. At two photon energies below threshold, a resonantly enhanced surplus of low kinetic-energy electrons is observed. The kinetic energy of the peak does not vary with the photon energy and is slightly larger than the transition energy of Interatomic Coulombic Decay (ICD) above threshold. This leads us to assume that an ICD-like process is present. In analogy to the Auger and the resonant Auger decay this new phenomenon is termed resonant ICD.}
    BibTeX:
    @article{Barth05,
      author = {Barth, S. and Joshi, S. and Marburger, S. and Ulrich, V. and Lindblad, A. and Öhrwall, G. and Björneholm, O. and Hergenhahn, U.},
      title = {{Observation of resonant Interatomic Coulombic Decay in Ne clusters}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2005},
      volume = {122},
      issue = {24},
      pages = {241102},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1063/1.1937395}
    }
    
    H. Schmidt-Böcking, M.S. Schöffler, T. Jahnke, A. Czasch, V. Mergel, L. Schmidt, R. Dörner, O. Jagutzki, M. Hattass, Th. Weber, E. Weigold, H.T. Schmidt, R. Schuch, H. Cederquist, Y. Demkov, C. Whelan, A. Godunov & J. Walters Many-particle fragmentation processes in atomic and molecular physics -- new insight into the world of correlation 2005 Nucl. Instr. Methods Phys. Research. Sec. B: Beam Interactions with Materials & Atoms
    233, 3 
    proceedings
    experiment
    DOI
     
    Abstract: {Correlated many-particle dynamics in Coulombic systems, which is one of the unsolved fundamental problems in AMO-physics, can now be experimentally approached with so far unprecedented completeness and precision. The recent development of the COLTRIMS technique (COLd Target Recoil Ion Momentum Spectroscopy) provides a coincident multi-fragment imaging technique for eV and sub-eV fragment detection. In its completeness it is as powerful as the bubble chamber in high energy physics. In recent benchmark experiments quasi snapshots (duration as short as an attosecond) of the correlated dynamics between electrons and nuclei have been made for atomic and molecular objects. This new imaging technique has opened a powerful observation window into the hidden world of many-particle dynamics.}
    BibTeX:
    @proceedings{SchmidtBoecking05,
      author = {Schmidt-Böcking, H. and Schöffler, M. S. and Jahnke, T. and Czasch, A. and Mergel, V. and Schmidt, L. and Dörner, R. and Jagutzki, O. and Hattass, M. and Weber, Th. and Weigold, E. and Schmidt, H. T. and Schuch, R. and Cederquist, H. and Demkov, Y. and Whelan, C. and Godunov, A. and Walters, J.},
      title = {{Many-particle fragmentation processes in atomic and molecular physics -- new insight into the world of correlation}},
      journal = {Nucl. Instr. Methods Phys. Research. Sec. B: Beam Interactions with Materials & Atoms},
      series= {8th Workshop on Fast Ion-Atom Collisions},
      year = {2005},
      volume = {233},
      issue = {1--4},
      pages = {3},
      numpages = {9},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.nimb.2005.03.079}
    }
    
    A. Czasch, L.Ph.H. Schmidt, T. Jahnke, Th. Weber, O. Jagutzki, S. Schössler, M.S. Schöffler, R. Dörner & H. Schmidt-Böcking Photo induced multiple fragmentation of atoms and molecules: Dynamics of Coulombic many-particle systems studied with the COLTRIMS reaction microscope 2005 Phys. Lett. A
    347, 95 
    article
    experiment
    DOI
     
    Abstract: {Many-particle dynamics in atomic and molecular physics has been investigated by using the COLTRIMS reaction microscope. The COLTRIMS technique visualizes photon and ion induced many-particle fragmentation processes in the eV and milli-eV regime. It reveals the complete momentum pattern in atomic and molecular many-particle reactions comparable to the bubble chamber in nuclear physics.}
    BibTeX:
    @article{Czasch05,
      author = {Czasch, A. and Schmidt, L.Ph.H. and Jahnke, T. and Weber, Th. and Jagutzki, O. and Schössler, S. and Schöffler, M. S. and Dörner, R. and Schmidt-Böcking, H. },
      title = {{Photo induced multiple fragmentation of atoms and molecules: Dynamics of Coulombic many-particle systems studied with the COLTRIMS reaction microscope}},
      journal = {Phys. Lett. A},
      year = {2005},
      volume = {347},
      issue = {1--3},
      pages = {95},
      numpages = {8},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.physleta.2005.08.043}
    }
    
    S. Barth, S. Marburger, O. Kugeler, V. Ulrich, S. Joshi, A.M. Bradshaw & U. Hergenhahn The efficiency of Interatomic Coulombic Decay in Ne clusters 2006 Chem. Phys.
    329, 246 
    article
    experiment
    DOI
     
    Abstract: {In this article, we demonstrate that Interatomic Coulombic Decay (ICD) is the dominant relaxation channel of Ne 2s inner valence vacancies in free Ne clusters, with an efficiency close to 100%. ICD designates a novel autoionization process of a vacancy in a weakly bonded atomic or molecular cluster. Its main characteristic is the release of an electron from a site different than the original vacancy, which is mediated by ultrafast energy transfer. Results are shown for cluster sizes between approx. 50-600 atoms. A trend towards apparently increased efficiency for larger clusters may result from inelastic scattering processes inside the cluster.}
    BibTeX:
    @article{Barth06_2,
      author = {Barth, S. and Marburger, S. and Kugeler, O. and Ulrich, V. and Joshi, S. and Bradshaw, A. M. and Hergenhahn, U.},
      title = {{The efficiency of Interatomic Coulombic Decay in Ne clusters}},
      journal = {Chem. Phys.},
      year = {2006},
      volume = {329},
      issue = {1--3},
      pages = {246},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.chemphys.2006.06.035}
    }
    
    S. Barth, S. Marburger, S. Joshi, V. Ulrich, O. Kugeler & U. Hergenhahn Interface identification by non-local autoionization transitions 2006 Phys. Chem. Chem. Phys.
    8, 3218 
    article
    experiment
    DOI
     
    Abstract: {We use an autoionization process that involves ultrafast energy transfer to neighbouring sites to characterize the formation of NeAr van der Waals bonds in clusters formed by a coexpansion of both gases. This autoionization process, the so-called interatomic or intermolecular coulombic decay (ICD), is ubiquitous in weakly bonded systems. The energy of the electron being emitted in the ICD process is shown to be characteristic of the two neighbouring entities and is therefore suggested as a new means for structural investigation, such as interface identification, of weakly bonded complexes.}
    BibTeX:
    @article{Barth06_1,
      author = {Barth, S. and Marburger, S. and Joshi, S. and Ulrich, V. and Kugeler, O. and Hergenhahn, U.},
      title = {{Interface identification by non-local autoionization transitions}},
      journal = {Phys. Chem. Chem. Phys.},
      year = {2006},
      volume = {8},
      issue = {27},
      pages = {3218},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1039/b602019d}
    }
    
    T. Aoto, K. Ito, Y. Hikosaka, E. Shigemasa, F. Penent & P. Lablanquie Properties of Resonant Interatomic Coulombic Decay in Ne Dimers 2006 Phys. Rev. Lett.
    97, 243401 
    article
    experiment
    DOI
     
    Abstract: {Properties of the interatomic Coulombic decay (ICD) process in Ne dimers have been obtained by tracking the formation of energetic Ne+ ions. The double photoionization cross section, deduced from the Ne+/Ne+ coincidence signal, is dominated by the ICD process and presents a threshold 280 meV below the atomic Ne+2s-1 threshold. Rydberg excitation of a 2s electron in the dimer creates molecular Rydberg states whose Σ and Π symmetries have been resolved. These excited states decay by a resonant ICD process releasing an energetic Ne+ ion and a neutral excited Ne* fragment. Subsequent autoionization of the Ne* fragment explains a double photoionization threshold below the dimer 2s ionization threshold.}
    BibTeX:
    @article{Aoto06,
      author = {Aoto, T. and Ito, K. and Hikosaka, Y. and Shigemasa, E. and Penent, F. and Lablanquie, P.},
      title = {{Properties of Resonant Interatomic Coulombic Decay in Ne Dimers}},
      journal = {Phys. Rev. Lett.},
      publisher = {APS},
      year = {2006},
      volume = {97},
      issue = {24},
      pages = {243401},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.97.243401}
    }
    
    Y. Morishita, X.-J. Liu, N. Saito, T. Lischke, M. Kato, G. Prümper, M. Oura, H. Yamaoka, Y. Tamenori, I.H. Suzuki & K. Ueda Experimental Evidence of Interatomic Coulombic Decay from the Auger Final States in Argon Dimers 2006 Phys. Rev. Lett.
    96, 243402 
    article
    experiment
    DOI
     
    Abstract: {Interatomic Coulombic decay (ICD) from an Auger-final dicationic state is observed in the Ar dimer. A 2p inner-shell vacancy created by photoionization is replaced with 3s and 3p vacancies via intra-atomic Auger decay. The Auger-final dicationic state is subject to ICD in which one of the 3p electrons in the same Ar atom fills the 3s vacancy while one of the 3p electrons from the neighboring Ar atom is emitted as an ICD electron. This ICD process is unambiguously identified by electron-ion-ion coincidence spectroscopy in which the kinetic energy of the ICD electron and the kinetic energy release between Ar+ and Ar2+ are measured in coincidence.}
    BibTeX:
    @article{Morishita06,
      author = {Morishita, Y. and Liu, X.-J. and Saito, N. and Lischke, T. and Kato, M. and Prümper, G. and Oura, M. and Yamaoka, H. and Tamenori, Y. and Suzuki, I. H. and Ueda, K.},
      title = {{Experimental Evidence of Interatomic Coulombic Decay from the Auger Final States in Argon Dimers}},
      journal = {Phys. Rev. Lett.},
      publisher = {APS},
      year = {2006},
      volume = {96},
      issue = {24},
      pages = {243402},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.96.243402}
    }
    
    P. Lablanquie, T. Aoto, Y. Hikosaka, Y. Morioka, F. Penent & K. Ito Appearance of interatomic Coulombic decay in Ar, Kr, and Xe homonuclear dimers 2007 J. Chem. Phys.
    127, 154323 
    article
    experiment
    DOI
     
    Abstract: {Interatomic Coulombic decay (ICD) is observed in the rare gas homonuclear dimers Ar2, Kr2, and Xe2 with photoion spectroscopy techniques. Inner valence ionization of the outer ns shell of these systems is known to create a metastable state that dissociates to form a ground state ion and a neutral excited fragment. Inner valence ionization to form ns satellite states leads to similar dissociations, but the neutral fragment gets all the more excited as the internal energy of the ns satellite state increases. When enough excitation energy is transferred to reach the ionization potential, ICD occurs. ICD threshold is observed to coincide with the position of the A+A+ ground state in the Franck-Condon region.}
    BibTeX:
    @article{Lablanquie07,
      author = {Lablanquie, P. and Aoto, T. and Hikosaka, Y. and Morioka, Y. and Penent, F. and Ito, K.},
      title = {{Appearance of interatomic Coulombic decay in Ar, Kr, and Xe homonuclear dimers}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2007},
      volume = {127},
      issue = {15},
      pages = {154323},
      numpages = {9},
      note = {experiment},
      doi = {http://dx.doi.org/10.1063/1.2778430}
    }
    
    M. Lundwall, W. Pokapanich, H. Bergersen, A. Lindblad, T. Rander, G. Öhrwall, M. Tchaplyguine, S. Barth, U. Hergenhahn, S. Svensson & O. Björneholm Self-assembled heterogeneous argon/neon core-shell clusters studied by photoelectron spectroscopy 2007 J. Chem. Phys.
    126, 214706 
    article
    experiment
    DOI
     
    Abstract: {Clusters formed by a coexpansion process of argon and neon have been studied using synchrotron radiation. Electrons from interatomic Coulombic decay as well as ultraviolet and x-ray photoelectron spectroscopy were used to determine the heterogeneous nature of the clusters and the cluster structure. Binary clusters of argon and neon produced by coexpansion are shown to exhibit a core-shell structure placing argon in the core and neon in the outer shells. Furthermore, the authors show that 2 ML of neon on the argon core is sufficient for neon valence band formation resembling the neon solid. For 1 ML of neon the authors observe a bandwidth narrowing to about half of the bulk value. }
    BibTeX:
    @article{Lundwall07,
      author = {Lundwall, M. and Pokapanich, W. and Bergersen, H. and Lindblad, A. and Rander, T. and Öhrwall, G. and Tchaplyguine, M. and Barth, S. and Hergenhahn, U. and Svensson, S. and Björneholm, O.},
      title = {{Self-assembled heterogeneous argon/neon core-shell clusters studied by photoelectron spectroscopy}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2007},
      volume = {126},
      issue = {21},
      pages = {214706},
      numpages = {8},
      note = {experiment},
      doi = {http://dx.doi.org/10.1063/1.2735607}
    }
    
    T. Gejo, M. Iseda, T. Tamura, K. Honma, J.R. Harries & Y. Tamenori Investigation of the 2p ionization threshold region of Ar clusters by observation of the fluorescence lifetime 2007 J. Electron Spectrosc. Relat. Phenom.
    155, 119 
    proceedings
    experiment
    DOI
     
    Abstract: {Time-resolved soft X-ray and vacuum ultraviolet fluorescence resulting from the decay processes of 2p inner-shell excited Ar clusters has been observed. Fluorescence with 3-10 ns lifetime is observed, and assigned as being cluster-specific. This fluorescence can be attributed to arising from the decay of excited states of either neutral or singly ionized atoms produced via energy transfer or electron transfer processes including the interatomic Coulombic decay mechanism. The time-uncorrelated neutral yield spectra arise from large Ar clusters.}
    BibTeX:
    @proceedings{Gejo07,
      author = {Gejo, T. and Iseda, M. and Tamura, T. and Honma, K. and Harries, J. R. and Tamenori, Y.},
      title = {{Investigation of the 2p ionization threshold region of Ar clusters by observation of the fluorescence lifetime}},
      journal = {J. Electron Spectrosc. Relat. Phenom.},
      series= {Scattering, Coincidence and Absorption Studies of Molecules: SCASM2006},
      year = {2007},
      volume = {155},
      issue = {1--3},
      pages = {119},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.elspec.2006.11.011}
    }
    
    N. Saito, X.-J. Liu, Y. Morishita, I.H. Suzuki & K. Ueda Electron-ion multiple coincidence spectroscopy for small molecules and clusters 2007 J. Electron Spectrosc. Relat. Phenom.
    156--158, 68 
    proceedings
    experiment
    DOI
     
    Abstract: {We have developed an electron-ion multiple coincidence technique at BL27SU at SPring-8 in Japan, which consists of electron and ion time-of-flight analyzers with multi-hit two-dimensional position sensitive detectors and a supersonic jet from a cooled nozzle. Recent studies on the electron-ion multiple coincidence experiments using this apparatus are reviewed in this paper. We discuss N 1s photoelectron angular distributions in the molecular frame for NO using a new projection analysis method. As an example of de-excitation processes, we have observed interatomic Coulombic decay (ICD) from an Auger-final dicationic state with 3s and 3p holes in the Ar trimer. This ICD process is unambiguously identified by the electron-ion-ion-ion coincidence technique in which the kinetic energy of the ICD electron and the kinetic energy release in the three Ar+ fragmentation are measured in coincidence.}
    BibTeX:
    @proceedings{Saito07_2,
      author = {Saito, N. and Liu, X.-J. and Morishita, Y. and Suzuki, I. H. and Ueda, K. },
      title = {{Electron-ion multiple coincidence spectroscopy for small molecules and clusters}},
      journal = {J. Electron Spectrosc. Relat. Phenom.},
      series= {the 10th International Conference on Electronic Spectroscopy and Structure: ICESS-10},
      year = {2007},
      volume = {156--158},
      pages = {68},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.elspec.2006.11.048}
    }
    
    K. Ueda, X.-J. Liu, G. Prümper, H. Fukuzawa, Y. Morishita & N. Saito Electron-ion coincidence momentum spectroscopy: Its application to Ar dimer interatomic decay 2007 J. Electron Spectrosc. Relat. Phenom.
    155, 113 
    proceedings
    experiment
    DOI
     
    Abstract: {Electron-ion-ion coincidence momentum spectroscopy, a well-established tool to study the molecular-frame core-level photoelectron angular distribution, has been applied to investigate interatomic electronic decay processes in argon dimers Ar2 after the creation of a 2p inner-shell vacancy. Some interatomic Coulombic decay (ICD) processes from an Auger-final dicationic state are identified from the coincidence measurement between the kinetic energy of the ICD electron and the kinetic energy release between Ar+ and Ar2+. The interatomic character of the dissociation processes into Ar+-Ar+ is also discussed.}
    BibTeX:
    @proceedings{Ueda07,
      author = {Ueda, K. and Liu, X.-J. and Prümper, G. and Fukuzawa, H. and Morishita, Y. and Saito, N.},
      title = {{Electron-ion coincidence momentum spectroscopy: Its application to Ar dimer interatomic decay}},
      journal = {J. Electron Spectrosc. Relat. Phenom.},
      series= {Scattering, Coincidence and Absorption Studies of Molecules: SCASM2006},
      year = {2007},
      volume = {155},
      issue = {1--3},
      pages = {113},
      numpages = {6},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.elspec.2006.10.007}
    }
    
    T. Jahnke, A. Czasch, M. Schöffler, S. Schössler, M. Käsz, J. Titze, K. Kreidi, R.E. Grisenti, A. Staudte, O. Jagutzki, L.Ph.H. Schmidt, S.K. Semenov, N.A. Cherepkov, H. Schmidt-Böcking & R. Dörner Photoelectron and ICD electron angular distributions from fixed-in-space neon dimers 2007 J. Phys. B: Atomic, Molecular and Optical Physics
    40, 2597 
    article
    experiment
    DOI
     
    Abstract: {We report on molecular frame angular distributions of 2s photoelectrons and electrons emitted by interatomic Coulombic decay from neon dimers. We found that the measured angular distribution of the photoelectron strongly depends on the environment of the cluster. The experimental results are in excellent agreement with frozen core Hartree-Fock calculations. The ICD electrons show slight variations in their angular distribution for different kinetic energies.}
    BibTeX:
    @article{Jahnke07_1,
      author = {Jahnke, T. and Czasch, A. and Schöffler, M. and Schössler, S. and Käsz, M. and Titze, J. and Kreidi, K. and Grisenti, R. E. and Staudte, A. and Jagutzki, O. and Schmidt, L.Ph.H. and Semenov, S. K. and Cherepkov, N. A. and Schmidt-Böcking, H. and Dörner, R.},
      title = {{Photoelectron and ICD electron angular distributions from fixed-in-space neon dimers}},
      journal = {J. Phys. B: Atomic, Molecular and Optical Physics},
      year = {2007},
      volume = {40},
      issue = {13},
      pages = {2597},
      numpages = {10},
      note = {experiment},
      doi = {http://dx.doi.org/10.1088/0953-4075/40/13/006}
    }
    
    T. Rander, J. Schulz, M. Huttula, A. Mäkinen, M. Tchaplyguine, S. Svensson, G. Öhrwall, O. Björneholm, S. Aksela & H. Aksela Core-level electron spectroscopy on the sodium dimer Na 2p level 2007 Phys. Rev. A
    75, 032510 
    article
    experiment
    DOI
     
    Abstract: {The lifetime broadening and molecular field splitting of the sodium dimer 2p core level is studied by x-ray photoelectron spectroscopy and by Auger electron spectroscopy. The lifetime of the Na 2p core hole has been determined to be 15±8 fs, much shorter than what has previously been reported for solid sodium. The molecular field splitting of this core level has been determined to be 42±10 meV. The Auger measurements have experimentally confirmed that the sodium dimer is a good example of when the Coulomb explosion mechanism determines the spectral shape. }
    BibTeX:
    @article{Rander07,
      author = {Rander, T. and Schulz, J. and Huttula, M. and Mäkinen, A. and Tchaplyguine, M. and Svensson, S. and Öhrwall, G. and Björneholm, O. and Aksela, S. and Aksela, H.},
      title = {{Core-level electron spectroscopy on the sodium dimer Na 2p level}},
      journal = {Phys. Rev. A },
      publisher = {APS},
      year = {2007},
      volume = {75},
      issue = {3},
      pages = {032510},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevA.75.032510}
    }
    
    T. Jahnke, A. Czasch, M. Schöffler, S. Schössler, M. Käsz, J. Titze, K. Kreidi, R.E. Grisenti, A. Staudte, O. Jagutzki, L.Ph.H. Schmidt, Th. Weber, H. Schmidt-Böcking, K. Ueda & R. Dörner Experimental Separation of Virtual Photon Exchange and Electron Transfer in Interatomic Coulombic Decay of Neon Dimers 2007 Phys. Rev. Lett.
    99, 153401 
    article
    experiment
    DOI
     
    Abstract: {We investigate the interatomic Coulombic decay (ICD) of neon dimers following photoionization with simultaneous excitation of the ionized atom (shakeup) in a multiparticle coincidence experiment. We find that, depending on the parity of the excited state, which determines whether ICD takes place via virtual dipole photon emission or overlap of the wave functions, the decay happens at different internuclear distances, illustrating that nuclear dynamics heavily influence the electronic decay in the neon dimer.}
    BibTeX:
    @article{Jahnke07_2,
      author = {Jahnke, T. and Czasch, A. and Schöffler, M. and Schössler, S. and Käsz, M. and Titze, J. and Kreidi, K. and Grisenti, R. E. and Staudte, A. and Jagutzki, O. and Schmidt, L.Ph.H. and Weber, Th. and Schmidt-Böcking, H. and Ueda, K. and Dörner, R.},
      title = {{Experimental Separation of Virtual Photon Exchange and Electron Transfer in Interatomic Coulombic Decay of Neon Dimers}},
      journal = {Phys. Rev. Lett.},
      publisher = {APS},
      year = {2007},
      volume = {99},
      issue = {15},
      pages = {153401},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.99.153401}
    }
    
    K. Ueda Photoemission and coincidence studies on gas-phase molecules 2008 Appl. Phys. A: Materials Science & Processing
    92, 487 
    proceedings
    experiment
    DOI
     
    Abstract: {This article describes Young's double-slit experiment using high-energy core-level photoemission from N2 molecules and experimental identification of interatomic Coulombic decay in Ar2 dimers after Auger decay using k-resolved electron-ion-ion coincidence spectroscopy, aiming to illustrate the leading edge of gas-phase experiments using synchrotron radiation.}
    BibTeX:
    @proceedings{Ueda08_1,
      author = {Ueda, K.},
      title = {{Photoemission and coincidence studies on gas-phase molecules}},
      journal = {Appl. Phys. A: Materials Science & Processing},
      series= {The 15th international conference on vacuum ultraviolet radiation physics: VUV XV},
      year = {2008},
      volume = {92},
      issue = {3},
      pages = {487},
      numpages = {8},
      note = {experiment},
      doi = {http://dx.doi.org/10.1007/s00339-008-4552-9}
    }
    
    K. Ueda, H. Fukuzawa, X.-J. Liu, K. Sakai, G. Prümper, Y. Morishita, N. Saito, I.H. Suzuki, K. Nagaya, H. Iwayama, M. Yao, K. Kreidi, M. Schöffler, T. Jahnke, S. Schössler, R. Dörner, Th. Weber, J. Harries & Y. Tamenori Interatomic Coulombic decay following the Auger decay: Experimental evidence in rare-gas dimers 2008 J. Electron Spectrosc. Relat. Phenom.
    166-167, 3 
    proceedings
    experiment
    DOI
     
    Abstract: {Interatomic Coulombic decay (ICD) in Ar2, ArKr and Kr2 following Ar 2p or Kr 3d Auger decay has been investigated by means of momentum-resolved electron-ion-ion coincidence spectroscopy. This sequential decay leads to Coulombic dissociation into dication and monocation. Simultaneously determining the kinetic energy of the ICD electron and the kinetic energy release between the two atomic ions, we have been able to unambiguously identify the ICD channels. We find that, in general, spin-conserved ICD, in which the singlet (triplet) dicationic state produced via the atomic Auger decay preferentially decays to the singlet (triplet) state, transferring the energy to the other atom, is faster than spin-flip ICD, in which the Auger final singlet (triplet) dicationic state decays to the triplet (singlet) state. However, spin-flip ICD may take place when spin-conserved ICD becomes energetically forbidden. Dipole-forbidden ICDs from Kr2+(4s-2 1S) - B (B = Ar or Kr) to Kr2+(4p-2 1D, 3P) - B+ are also observed.}
    BibTeX:
    @proceedings{Ueda08_2,
      author = {Ueda, K. and Fukuzawa, H. and Liu, X.-J. and Sakai, K. and Prümper, G. and Morishita, Y. and Saito, N. and Suzuki, I. H. and Nagaya, K. and Iwayama, H. and Yao, M. and Kreidi, K. and Schöffler, M. and Jahnke, T. and Schössler, S. and Dörner, R. and Weber, Th. and Harries, J. and Tamenori, Y.},
      title = {{Interatomic Coulombic decay following the Auger decay: Experimental evidence in rare-gas dimers}},
      journal = {J. Electron Spectrosc. Relat. Phenom.},
      series= {52nd IUVSTA Workshop on Structure and Dynamics of Free and Supported Nanoparticles using Short-Wavelength Radiation},
      year = {2008},
      volume = {166-167},
      pages = {3},
      numpages = {8},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.elspec.2008.03.002}
    }
    
    K. Kreidi, T. Jahnke, Th. Weber, T. Havermeier, R.E. Grisenti, X.-J. Liu, Y. Morisita, S. Schössler, L.Ph.H. Schmidt, M. Schöffler, M. Odenweller, N. Neumann, L. Foucar, J. Titze, B. Ulrich, F. Sturm, C. Stuck, R. Wallauer, S. Voss, I. Lauter, H.K. Kim, M. Rudloff, H. Fukuzawa, G. Prümper, N. Saito, K. Ueda, A. Czasch, O. Jagutzki, H. Schmidt-Böcking, S.K. Semenov, N.A. Cherepkov & R. Dörner Localization of inner-shell photoelectron emission and interatomic Coulombic decay in Ne2 2008 J. Phys. B: Atomic, Molecular and Optical Physics
    41, 101002 
    article
    experiment
    DOI
     
    Abstract: {We used cold target recoil ion momentum spectroscopy (COLTRIMS) to investigate the decay of Ne2 after K-shell photoionization. The breakup into Ne1+/Ne2+ shows interatomic Coulombic decay (ICD) occurring after a preceding atomic Auger decay. The molecular frame angular distributions of the photoelectron and the ICD electron show distinct, asymmetric features, which imply localization of the K-vacancy created at one of the two atomic sites of the Ne2 and an emission of the ICD electron from a localized site. The experimental results are supported by calculations in the frozen core Hartree-Fock approach.}
    BibTeX:
    @article{Kreidi08_1,
      author = {Kreidi, K. and Jahnke, T. and Weber, Th. and Havermeier, T. and Grisenti, R. E. and Liu, X.-J. and Morisita, Y. and Schössler, S. and Schmidt, L.Ph.H. and Schöffler, M. and Odenweller, M. and Neumann, N. and Foucar, L. and Titze, J. and Ulrich, B. and Sturm, F. and Stuck, C. and Wallauer, R. and Voss, S. and Lauter, I. and Kim, H. K. and Rudloff, M. and Fukuzawa, H. and Prümper, G. and Saito, N. and Ueda, K. and Czasch, A. and Jagutzki, O. and Schmidt-Böcking, H. and Semenov, S. K. and Cherepkov, N. A. and Dörner, R.},
      title = {{Localization of inner-shell photoelectron emission and interatomic Coulombic decay in Ne2}},
      journal = {J. Phys. B: Atomic, Molecular and Optical Physics},
      year = {2008},
      volume = {41},
      issue = {10},
      pages = {101002},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1088/0953-4075/41/10/101002}
    }
    
    Y. Morishita, N. Saito, I.H. Suzuki, H. Fukuzawa, X.-J. Liu, K. Sakai, G. Prümper, K. Ueda, H. Iwayama, K. Nagaya, M. Yao, K. Kreidi, M. Schöffler, T. Jahnke, S. Schössler, R. Dörner, T. Weber, J. Harries & Y. Tamenori Evidence of interatomic Coulombic decay in ArKr after Ar 2p Auger decay 2008 J. Phys. B: Atomic, Molecular and Optical Physics
    41, 025101 
    article
    experiment
    DOI
     
    Abstract: {We have identified interatomic Coulombic decay (ICD) processes in the ArKr dimer following Ar 2p Auger decay, using momentum-resolved electron-ion-ion coincidence spectroscopy and simultaneously determining the kinetic energy of the ICD electron and the KER between Ar2+ and Kr+. We find that the spin-conserved ICD processes in which Ar2+(3p-33d) 1P and 3P decay to Ar2+(3p-2)1D and 3P, respectively, ionizing the Kr atom, are significantly stronger than the spin-flip ICD processes in which Ar2+(3p-33d) 1P and 3P decay to Ar2+(3p-2)3P and 1D, respectively.}
    BibTeX:
    @article{Morishita08,
      author = {Morishita, Y. and Saito, N. and Suzuki, I. H. and Fukuzawa, H. and Liu, X.-J. and Sakai, K. and Prümper, G. and Ueda, K. and Iwayama, H. and Nagaya, K. and Yao, M. and Kreidi, K. and Schöffler, M. and Jahnke, T. and Schössler, S. and Dörner, R. and Weber, T. and Harries, J. and Tamenori, Y.},
      title = {{Evidence of interatomic Coulombic decay in ArKr after Ar 2p Auger decay}},
      journal = {J. Phys. B: Atomic, Molecular and Optical Physics},
      year = {2008},
      volume = {41},
      issue = {2},
      pages = {025101},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1088/0953-4075/41/2/025101}
    }
    
    E.F. Aziz, N. Ottosson, M. Faubel, I.V. Hertel & B. Winter Interaction between liquid water and hydroxide revealed by core-hole de-excitation 2008 Nature
    455, 89 
    article
    experiment
    DOI
     
    Abstract: {The hydroxide ion plays an important role in many chemical and biochemical processes in aqueous solution. But our molecular-level understanding of its unusual and fast transport in water, and of the solvation patterns that allow fast transport, is far from complete. One proposal seeks to explain the properties and behaviour of the hydroxide ion by essentially regarding it as a water molecule that is missing a proton, and by inferring transport mechanisms and hydration structures from those of the excess proton. A competing proposal invokes instead unique and interchanging hydroxide hydration complexes, particularly the hypercoordinated OH-(H2O)4 species and tri-coordinated OH-(H2O)3 that can form a transient hydrogen bond between the H atom of the OH- and a neighbouring water molecule. Here we report measurements of core-level photoelectron emission and intermolecular Coulombic decay for an aqueous hydroxide solution, which show that the hydrated hydroxide ion is capable of transiently donating a hydrogen bond to surrounding water molecules. In agreement with recent experimental studies of hydroxide solutions, our finding thus supports the notion that the hydration structure of the hydroxide ion cannot be inferred from that of the hydrated excess proton.}
    BibTeX:
    @article{Aziz08,
      author = {Aziz, E. F. and Ottosson, N. and Faubel, M. and Hertel, I. V. and Winter, B.},
      title = {{Interaction between liquid water and hydroxide revealed by core-hole de-excitation}},
      journal = {Nature},
      year = {2008},
      volume = {455},
      pages = {89},
      numpages = {3},
      note = {experiment},
      doi = {http://dx.doi.org/10.1038/nature07252}
    }
    
    M. Hoener, C. Bostedt, S. Schorb, H. Thomas, L. Foucar, O. Jagutzki, H. Schmidt-Böcking, R. Dörner & T. Möller From fission to explosion: Momentum-resolved survey over the Rayleigh instability barrier 2008 Phys. Rev. A
    78, 021201(R) 
    article
    experiment
    DOI
     
    Abstract: {The spatial fragmentation patterns of clusters have been investigated around the Rayleigh instability barrier with a momentum-resolving reaction microscope akin to cold target recoil ion momentum spectroscopy (COLTRIMS). Liquidlike Ne and solid Xe clusters are studied in order to alter the short-range interaction. In the fission regime the neon clusters show spatially anisotropic fragmentation from an expanded geometry as predicted by the liquid drop model, whereas the xenon data suggest a charge separation from neighboring atom positions. For cluster explosion, both systems exhibit an isotropic fragment distribution in agreement with theoretical predictions. The results show how the atom mobility influences the fragmentation dynamics.}
    BibTeX:
    @article{Hoener08,
      author = {Hoener, M. and Bostedt, C. and Schorb, S. and Thomas, H. and Foucar, L. and Jagutzki, O. and Schmidt-Böcking, H. and Dörner, R. and Möller, T.},
      title = {{From fission to explosion: Momentum-resolved survey over the Rayleigh instability barrier}},
      journal = {Phys. Rev. A},
      year = {2008},
      volume = {78},
      issue = {2},
      pages = {021201(R)},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevA.78.021201}
    }
    
    M. Yamazaki, J. Adachi, Y. Kimura, A. Yagishita, M. Stener, P. Decleva, N. Kosugi, H. Iwayama, K. Nagaya & M. Yao Decay Channel Dependence of the Photoelectron Angular Distributions in Core-Level Ionization of Ne Dimers 2008 Phys. Rev. Lett.
    101, 043004 
    article
    experiment
    DOI
     
    Abstract: {For K-shell photoionization of neon dimers, we report Ne 1s photoelectron angular distributions for Ne2++Ne+ and Ne++Ne+ channels exhibiting quite different patterns. Noninversion-symmetric patterns of the former obtained by the fast interatomic Coulombic decay of Auger final states show direct evidence of core-hole localization. Dipolar patterns of the latter obtained by the slow radiative decay of the other Auger final states clearly show that the radiative process is slow enough to allow dicationic dimers to rotate many times before fragmentation. }
    BibTeX:
    @article{Yamazaki08,
      author = {Yamazaki, M. and Adachi, J. and Kimura, Y. and Yagishita, A. and Stener, M. and Decleva, P. and Kosugi, N. and Iwayama, H. and Nagaya, K. and Yao, M.},
      title = {{Decay Channel Dependence of the Photoelectron Angular Distributions in Core-Level Ionization of Ne Dimers}},
      journal = {Phys. Rev. Lett.},
      publisher = {APS},
      year = {2008},
      volume = {101},
      issue = {4},
      pages = {043004},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.101.043004}
    }
    
    O. Björneholm, G. Öhrwall & M Tchaplyguine Free clusters studied by core-level spectroscopies 2009 Nucl. Instr. Meth. Phys. Res. A
    601, 161 
    article
    experiment
    DOI
     
    Abstract: {In this review we describe the development and current status of free clusters studied using core-level spectroscopies. This topic ranges from simple model systems, such as rare gas clusters, to molecular clusters, and clusters of solids, held together by ionic, covalent and metallic bonding.}
    BibTeX:
    @article{Bjorneholm09,
      author = {Björneholm, O. and Öhrwall, G. and Tchaplyguine, M},
      title = {{Free clusters studied by core-level spectroscopies}},
      journal = {Nucl. Instr. Meth. Phys. Res. A},
      year = {2009},
      volume = {601},
      issue = {1-2},
      pages = {161},
      numpages = {21},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.nima.2008.12.222}
    }
    
    B. Winter Liquid microjet for photoelectron spectroscopy 2009 Nucl. Instr. Meth. Phys. Res. A
    601, 139 
    article
    experiment
    DOI
     
    Abstract: {Photoelectron spectroscopy from highly volatile liquids, especially from water and aqueous solutions, has recently become possible due to the development of the vacuum liquid microjet in combination of high-brilliance synchrotron radiation. The present status of this rapidly growing field is reported here, with an emphasize on the method's sensitivity for detecting local electronic structure, and for monitoring ultrafast dynamical processes in aqueous solution exploiting core-level resonant excitation.}
    BibTeX:
    @article{Winter09,
      author = {Winter, B.},
      title = {{Liquid microjet for photoelectron spectroscopy}},
      journal = {Nucl. Instr. Meth. Phys. Res. A},
      year = {2009},
      volume = {601},
      issue = {1-2},
      pages = {139},
      numpages = {12},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.nima.2008.12.108}
    }
    
    G. Öhrwall, N. Ottosson, W. Pokapanich, S. Legendre, S. Svensson & O. Björneholm Charge Dependence of Solvent-Mediated Intermolecular Coster-Kronig Decay Dynamics of Aqueous Ions 2010 J. Phys. Chem. B
    114, 17057 
    article
    experiment
    DOI
     
    Abstract: {The 2s and 2p photoelectron spectra have been measured for Na+, Mg2+, and Al3+ ions in aqueous solution. In all cases, the 2s lines are significantly broader than the 2p features, which is attributed to a shorter lifetime of the respective 2s hole. Since intraionic Coster-Kronig decay channels from the (2s)-1 state are closed for free Na+, Mg2+, and Al3+ ions, this is evidence for an intermolecular Coster-Kronig-like process, reminiscent of intermolecular Coulombic decay (ICD), involving neighboring water solvent molecules. The observed 2s Lorentzian line widths correspond to lifetimes of the (2s)-1 state of 3.1, 1.5, and 0.98 fs for the solvated Na, Mg, and Al ions, respectively.}
    BibTeX:
    @article{Ohrwall10,
      author = {Öhrwall, G. and Ottosson, N. and Pokapanich, W. and Legendre, S. and Svensson, S. and Björneholm, O.},
      title = {{Charge Dependence of Solvent-Mediated Intermolecular Coster-Kronig Decay Dynamics of Aqueous Ions}},
      journal = {J. Phys. Chem. B},
      year = {2010},
      volume = {114},
      issue = {51},
      pages = {17057},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1021/jp108956v}
    }
    
    I. Higuchi, T. Ouchi, K. Sakai, H. Fukuzawa, X.-J. Liu, K. Ueda, H. Iwayama, K. Nagaya, M. Yao, D. Ding, D. Zhang, Y. Tamenori & N. Saito Radiative charge transfer and interatomic Coulombic decay following direct double photoionization of neon dimers 2010 J. Phys.: Conf. Series
    235, 012015 
    proceedings
    experiment
    DOI
     
    Abstract: {We have investigated charge separation Ne+-Ne+ and Ne2+-Ne+ from Ne2 after direct double photoionization and compared them with those after 1s photoionization followed by KLL Auger decay and also with those after 2p photoionization of Ar2 followed by LMM Auger decay. The Ne+-Ne+ separation takes place via radiative charge transfer from one-site two-hole states Ne2+(2p4)-Ne, whereas the Ne2+-Ne+ separation takes place via interatomic Coulombic decay from one-site two-hole states Ne2+(2s12p5)-Ne.}
    BibTeX:
    @proceedings{Higuchi10,
      author = {Higuchi, I. and Ouchi, T. and Sakai, K. and Fukuzawa, H. and Liu, X.-J. and Ueda, K. and Iwayama, H. and Nagaya, K. and Yao, M. and Ding, D. and Zhang, D. and Tamenori, Y. and Saito, N.},
      title = {{Radiative charge transfer and interatomic Coulombic decay following direct double photoionization of neon dimers}},
      journal = {J. Phys.: Conf. Series},
      series= {International Workshop on Electronic Spectroscopy for Gas-phase Molecules and Solid Surfaces (IWES2009)},
      year = {2010},
      volume = {235},
      pages = {012015},
      numpages = {7},
      note = {experiment},
      doi = {http://dx.doi.org/10.1088/1742-6596/235/1/012015}
    }
    
    T. Jahnke, H. Sann, T. Havermeier, K. Kreidi, C. Stuck, M. Meckel, M. Schöffler, N. Neumann, R. Wallauer, S. Voss, A. Czasch, O. Jagutzki, A. Malakzadeh, F. Afaneh, Th. Weber, H. Schmidt-Böcking & R. Dörner Ultrafast energy transfer between water molecules 2010 Nature Physics
    6, 139 
    article
    experiment
    DOI
     
    Abstract: {At the transition from the gas to the liquid phase of water, a wealth of new phenomena emerge, which are absent for isolated H2O molecules. Many of those are important for the existence of life, for astrophysics and atmospheric science. In particular, the response to electronic excitation changes completely as more degrees of freedom become available. Here we report the direct observation of an ultrafast transfer of energy across the hydrogen bridge in (H2O)2 (a so-called water dimer). This intermolecular coulombic decay leads to an ejection of a low-energy electron from the molecular neighbour of the initially excited molecule. We observe that this decay is faster than the proton transfer that is usually a prominent pathway in the case of electronic excitation of small water clusters and leads to dissociation of the water dimer into two H2O+ ions. As electrons of low energy (~0.7-20 eV) have recently been found to efficiently break-up DNA constituents, the observed decay channel might contribute as a source of electrons that can cause radiation damage in biological matter.}
    BibTeX:
    @article{Jahnke10,
      author = {Jahnke, T. and Sann, H. and Havermeier, T. and Kreidi, K. and Stuck, C. and Meckel, M. and Schöffler, M. and Neumann, N. and Wallauer, R. and Voss, S. and Czasch, A. and Jagutzki, O. and Malakzadeh, A. and Afaneh, F. and Weber, Th. and Schmidt-Böcking, H. and Dörner, R.},
      title = {{Ultrafast energy transfer between water molecules}},
      journal = {Nature Physics},
      year = {2010},
      volume = {6},
      pages = {139},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1038/nphys1498}
    }
    
    T.D. Märk & P. Scheier Ionization dynamics: Unexpected electrons 2010 Nature Physics
    6, 82 
    article
    experiment
    DOI
     
    Abstract: {Radiation damage to living tissues occurs not only by the high-energy incident particles of this radiation but also by low-energy secondary electrons that they produce. Two studies now demonstrate that a large fraction of these electrons are generated by a relatively unusual autoionization process known as intermolecular Coulombic decay.}
    BibTeX:
    @article{Maerk10,
      author = {Märk, T. D. and Scheier, P.},
      title = {{Ionization dynamics: Unexpected electrons}},
      journal = {Nature Physics},
      year = {2010},
      volume = {6},
      pages = {82},
      numpages = {2},
      note = {experiment},
      doi = {http://dx.doi.org/10.1038/nphys1526}
    }
    
    M. Mucke, M. Braune, S. Barth, M. Förstel, T. Lischke, V. Ulrich, T. Arion, U. Becker, A Bradshaw & U. Hergenhahn A hitherto unrecognized source of low-energy electrons in water 2010 Nature Physics
    6, 143 
    article
    experiment
    DOI
     
    Abstract: {Low-energy electrons are the most abundant product of ionizing radiation in condensed matter. The origin of these electrons is most commonly understood to be secondary electrons ionized from core or valence levels by incident radiation and slowed by multiple inelastic scattering events. Here, we investigate the production of low-energy electrons in amorphous medium-sized water clusters, which simulate water molecules in an aqueous environment. We identify a hitherto unrecognized extra source of low-energy electrons produced by a non-local autoionization process called intermolecular coulombic decay (ICD). The unequivocal signature of this process is observed in coincidence measurements of low-energy electrons and photoelectrons generated from inner-valence states with vacuum-ultraviolet light. As ICD is expected to take place universally in weakly bound aggregates containing light atoms between carbon and neon in the periodic table these results could have implications for our understanding of ionization damage in living tissues.}
    BibTeX:
    @article{Mucke10,
      author = {Mucke, M. and Braune, M. and Barth, S. and Förstel, M. and Lischke, T. and Ulrich, V. and Arion, T. and Becker, U. and Bradshaw, A and Hergenhahn, U.},
      title = {{A hitherto unrecognized source of low-energy electrons in water}},
      journal = {Nature Physics},
      year = {2010},
      volume = {6},
      pages = {143},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1038/nphys1500}
    }
    
    M. Hoener, D. Rolles, A. Aguilar, R.C. Bilodeau, D. Esteves, P. Olalde Velasco, Z.D. Pešić, E. Red & N. Berrah Site-selective ionization and relaxation dynamics in heterogeneous nanosystems 2010 Phys. Rev. A
    81, 021201(R) 
    article
    experiment
    DOI
     
    Abstract: {We investigated energy and charge transfer mechanisms as well as fragmentation dynamics in site-selectively ionized heterogeneous core-shell clusters using a high-resolution photoelectron-ion coincidence technique. We show that after inner-shell photoionization, energy or charge is transferred to neighboring atoms and that the subsequent charge localization depends on the site of ionization. Cluster bulk ionization leads to more distinct fragmentation channels than surface ionization. We attribute this to different electronic decay, charge localization, and fragmentation times and conclude that charge transfer and fragmentation dynamics are strongly influenced by the environment of the initially ionized atom.}
    BibTeX:
    @article{Hoener10,
      author = {Hoener, M. and Rolles, D. and Aguilar, A. and Bilodeau, R. C. and Esteves, D. and Velasco, P. Olalde and Pešić, Z. D. and Red, E. and Berrah, N. },
      title = {{Site-selective ionization and relaxation dynamics in heterogeneous nanosystems}},
      journal = {Phys. Rev. A},
      year = {2010},
      volume = {81},
      issue = {2},
      pages = {021201(R)},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevA.81.021201}
    }
    
    B. Manschwetus, H. Rottke, G. Steinmeyer, L. Foucar, A. Czasch, H. Schmidt-Böcking & W. Sandner Mechanisms underlying strong-field double ionization of argon dimers 2010 Phys. Rev. A
    82, 013413 
    article
    experiment
    DOI
     
    Abstract: {We investigate double ionization of argon dimers in high-intensity ultrashort Ti:sapphire laser pulses. We are able to identify several strong-field excitation pathways of the dimer that terminate in atomic ion pairs from a Coulomb explosion. The explosion starts from two-site double-ionized dimers and from one-site double-ionized ones after radiative charge transfer at small internuclear separation. One-site double ionization is accomplished by laser-induced charge transfer in the high-intensity laser pulse following two-site double ionization. The highest energy ion pairs we observed can be attributed to "frustrated triple ionization" of the argon dimer.}
    BibTeX:
    @article{Manschwetus10,
      author = {Manschwetus, B. and Rottke, H. and Steinmeyer, G. and Foucar, L. and Czasch, A. and Schmidt-Böcking, H. and Sandner, W.},
      title = {{Mechanisms underlying strong-field double ionization of argon dimers}},
      journal = {Phys. Rev. A},
      year = {2010},
      volume = {82},
      issue = {1},
      pages = {013413},
      numpages = {9},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevA.82.013413}
    }
    
    B. Ulrich, A. Vredenborg, A. Malakzadeh, M. Meckel, K. Cole, M. Smolarski, Z. Chang, T. Jahnke & R. Dörner Double-ionization mechanisms of the argon dimer in intense laser fields 2010 Phys. Rev. A
    82, 013412 
    article
    experiment
    DOI
     
    Abstract: {We have measured the two-site double ionization of argon dimers by ultrashort laser pulses leading to fragmentation into two singly charged argon ions. Contrary to the expectations from a pure Coulomb explosion following rapid removal of one electron from each of the atoms, we find three distinct peaks in the kinetic energy release (KER) distribution. By measuring the angular distribution of the fragment ions and the vector momentum of one of the emitted electrons for circular and linear laser polarization, we are able to unravel the ionization mechanisms leading to the three features in the KER. The most abundant one results from tunnel ionization at one site followed by charge-enhanced tunnel ionization of the second atom. The second mechanism, which leads to a higher KER we identify as sequential tunnel ionization of both atoms accompanied by excitation. The third mechanism is present with linearly polarized light only. It is most likely a frustrated triple ionization, where the third electron does not escape but is trapped in a Rydberg state.}
    BibTeX:
    @article{Ulrich10,
      author = {Ulrich, B. and Vredenborg, A. and Malakzadeh, A. and Meckel, M. and Cole, K. and Smolarski, M. and Chang, Z. and Jahnke, T. and Dörner, R.},
      title = {{Double-ionization mechanisms of the argon dimer in intense laser fields}},
      journal = {Phys. Rev. A},
      year = {2010},
      volume = {82},
      issue = {1},
      pages = {013412},
      numpages = {8},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevA.82.013412}
    }
    
    T. Havermeier, T. Jahnke, K. Kreidi, R. Wallauer, S. Voss, M. Schöffler, S. Schössler, L. Foucar, N. Neumann, J. Titze, H. Sann, M. Kühnel, J. Voigtsberger, J.H. Morilla, W. Schöllkopf, H. Schmidt-Böcking, R.E. Grisenti & R. Dörner Interatomic Coulombic Decay following Photoionization of the Helium Dimer: Observation of Vibrational Structure 2010 Phys. Rev. Lett.
    104, 133401 
    article
    experiment
    DOI
     
    Abstract: {Using synchrotron radiation we simultaneously ionize and excite one helium atom of a helium dimer (He2) in a shakeup process. The populated states of the dimer ion [i.e., He*+(n=2,3)-He] are found to deexcite via interatomic Coulombic decay. This leads to the emission of a second electron from the neutral site and a subsequent Coulomb explosion. In this Letter we present a measurement of the momenta of fragments that are created during this reaction. The electron energy distribution and the kinetic energy release of the two He+ ions show pronounced oscillations which we attribute to the structure of the vibrational wave function of the dimer ion.}
    BibTeX:
    @article{Havermeier10_1,
      author = {Havermeier, T. and Jahnke, T. and Kreidi, K. and Wallauer, R. and Voss, S. and Schöffler, M. and Schössler, S. and Foucar, L. and Neumann, N. and Titze, J. and Sann, H. and Kühnel, M. and Voigtsberger, J. and Morilla, J. H. and Schöllkopf, W. and Schmidt-Böcking, H. and Grisenti, R. E. and Dörner, R.},
      title = {{Interatomic Coulombic Decay following Photoionization of the Helium Dimer: Observation of Vibrational Structure}},
      journal = {Phys. Rev. Lett.},
      year = {2010},
      volume = {104},
      pages = {133401},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.104.133401}
    }
    
    M. Tchaplyguine, G. Öhrwall & O Björneholm Photoelectron Spectroscopy of Free Clusters 2011 Handbook of Nanophysics: Clusters and Fullerenes
    , 7-1 
    inbook
    experiment
     
    Abstract: { }
    BibTeX:
    @inbook{Tchaplyguine11,
      author = {Tchaplyguine, M. and Öhrwall, G. and Björneholm, O},
      title = {{Photoelectron Spectroscopy of Free Clusters}},
      journal = {Handbook of Nanophysics: Clusters and Fullerenes},
      publisher = {CRC Press},
      year = {2011},
      pages = {7-1},
      numpages = {31},
      note = {experiment}
    }
    
    T. Arion, M. Mucke, M. Förstel, A.M. Bradshaw & U. Hergenhahn Interatomic Coulombic decay in mixed NeKr clusters 2011 J. Chem. Phys.
    134, 074306 
    article
    experiment
    DOI
     
    Abstract: {We report the occurrence of interatomic Coulombic decay (ICD) in mixed NeKr clusters. A well-defined feature ranging from 9 to 12 eV in kinetic energy is observed in coincidence with the Ne 2s photoelectrons. It derives from an ICD process, in which an initial Ne 2s vacancy is filled by a Ne 2p electron and an electron is emitted from a 4p level on a neighboring Kr atom. We have studied the dependence of the effect on photon energy, cluster composition, and cluster size. Interestingly, the ICD electron energy increases slightly and grows a shoulder on going from 2% to 5% Kr in the coexpansion process, which we interpret in terms of surface versus bulk effects.}
    BibTeX:
    @article{Arion11,
      author = {Arion, T. and Mucke, M. and Förstel, M. and Bradshaw, A. M. and Hergenhahn, U.},
      title = {{Interatomic Coulombic decay in mixed NeKr clusters}},
      journal = {J. Chem. Phys.},
      publisher = {AIP},
      year = {2011},
      volume = {134},
      issue = {7},
      pages = {074306},
      numpages = {6},
      note = {experiment},
      doi = {http://dx.doi.org/10.1063/1.3552082}
    }
    
    U. Hergenhahn Interatomic and Intermolecular Coulombic Decay: The Early Years 2011 J. Electron Spectrosc. Relat. Phenom.
    184, 78 
    article
    experiment
    DOI
     
    Abstract: {Autoionization is an important pathway for the relaxation of electronically excited states. In weakly bonded matter, efficient autoionization channels have been found, in which not only the initially excited state, but also neighbouring atoms or molecules take part. Since their theoretical prediction in 1997 these processes are known as Interatomic or Intermolecular Coulombic Decay (ICD). The author summarizes the experimental research on ICD up to the presence. Experiments on inner valence ICD in rare gas clusters, on cascade ICD after Auger decay and on ICD of satellite states are explicitly discussed. First experiments on water clusters and on solutes will be reviewed. An outlook on other non-local autoionization processes and on future directions of ICD research closes the article}
    BibTeX:
    @article{Hergenhahn11,
      author = {Hergenhahn, U.},
      title = {{Interatomic and Intermolecular Coulombic Decay: The Early Years}},
      journal = {J. Electron Spectrosc. Relat. Phenom.},
      year = {2011},
      volume = {184},
      issue = {3-6},
      pages = {78},
      numpages = {13},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.elspec.2010.12.020}
    }
    
    B. Shepperson, J. Liu, Ellis A.M. & S. Yang Ionization of Doped Helium Nanodroplets: Residual Helium Attached to Diatomic Cations and Their Clusters 2011 J. Phys. Chem. A
    115, 7010 
    article
    experiment
    DOI
     
    Abstract: {Electron impact ionization of helium nanodroplets containing a dopant, M, can lead to the detection of both M+ and helium-solvated cations of the type M+·Hen in the gas phase. The observation of helium-doped ions, HenM+, has the potential to provide information on the aftermath of the charge transfer process that leads to ion production from the helium droplet. Here we report on helium attachment to the ions from four common diatomic dopants, M = N2, O2, CO, and NO. For experiments carried out with droplets with an average size of 7500 helium atoms, the monomer cations show little tendency to attach and retain helium atoms on their journey out of the droplet. By way of contrast, the corresponding cluster cations, Mn+, where n≥2, all show a clear affinity for helium and form HemMn+ cluster ions. The stark difference between the monomer and cluster ions is attributed to more effective cooling of the latter in the aftermath of the ionization event.}
    BibTeX:
    @article{Shepperson11,
      author = {Shepperson, B. and Liu, J. and Ellis A. M., and Yang, S. },
      title = {{Ionization of Doped Helium Nanodroplets: Residual Helium Attached to Diatomic Cations and Their Clusters}},
      journal = {J. Phys. Chem. A},
      year = {2011},
      volume = {115},
      issue = {25},
      pages = {7010},
      numpages = {7},
      note = {experiment},
      doi = {http://dx.doi.org/10.1021/jp112204e}
    }
    
    R. Seidel, S. Thürmer & B. Winter Photoelectron Spectroscopy Meets Aqueous Solution: Studies from a Vacuum Liquid Microjet 2011 J. Phys. Chem. Lett.
    2, 633 
    article
    experiment
    DOI
     
    Abstract: {Characterization of the structure and properties of matter would be incomplete without the detailed knowledge of electronic structure, and yet, for aqueous solutions, not even the binding energies of the valence electrons are generally known. Thus, fundamental interactions between solute electronic structure and water, essentially the key to chemical reactivity, have remained poorly understood. This work describes how, by the development of the vacuum liquid microjet technique for X-ray photoelectron spectroscopy, electronic structure measurements from aqueous solutions have advanced to date. Direct and resonant second-order electron emission processes are discussed in light of the specific electron structure information accessible from aqueous solutions. Several examples of solutes in their natural aqueous environment will be presented along with future research directions and prevailing challenges in the field.}
    BibTeX:
    @article{Seidel11,
      author = {Seidel, R. and Thürmer, S. and Winter, B.},
      title = {{Photoelectron Spectroscopy Meets Aqueous Solution: Studies from a Vacuum Liquid Microjet}},
      journal = {J. Phys. Chem. Lett.},
      year = {2011},
      volume = {2},
      pages = {633},
      numpages = {9},
      note = {experiment},
      doi = {http://dx.doi.org/10.1021/jz101636y}
    }
    
    M. Förstel, M. Mucke, T. Arion, A.M. Bradshaw & U. Hergenhahn Autoionization mediated by electron transfer 2011 Phys. Rev. Lett.
    106, 033402 
    article
    experiment
    DOI
     
    Abstract: {Electron-electron coincidence spectra of Ar-Kr clusters after photoionization have been measured. An electron with the kinetic energy range from 0 to approximately 1 eV is found in coincidence with the Ar3s cluster photoelectron. The low kinetic energy electron can be attributed to an Ar+Kr++Kr+ final state which forms after electron transfer mediated decay. This autoionization mechanism results from a concerted transition involving three different atoms in a van der Waals cluster; it was predicted theoretically, but hitherto not observed.}
    BibTeX:
    @article{Forstel11,
      author = {Förstel, M. and Mucke, M. and Arion, T. and Bradshaw, A. M. and Hergenhahn, U.},
      title = {{Autoionization mediated by electron transfer}},
      journal = {Phys. Rev. Lett.},
      publisher = {AIP},
      year = {2011},
      volume = {106},
      issue = {3},
      pages = {033402},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.106.033402}
    }
    
    G.A. Grieves & T.M. Orlando Intermolecular Coulomb decay at weakly coupled heterogeneous interfaces 2011 Phys. Rev. Lett.
    107, 016104 
    article
    experiment
    DOI
     
    Abstract: {Surface ejection of H+(H2O)n=1-8 from low energy electron irradiated water clusters adsorbed on graphite and graphite with overlayers of Ar, Kr or Xe results from intermolecular Coulomb decay (ICD) at the mixed interface. Inner valence holes in water (2a1-1), Ar (3s-1), Kr (4s-1) and Xe (5s-1) correlate with the cluster appearance thresholds and initiate ICD. Proton transfer occurs during or immediately after ICD and the resultant Coulomb explosion leads to H+(H2O)n=1-8 desorption with kinetic energies that vary with initiating state, final state and inter-atomic/molecular distances.}
    BibTeX:
    @article{Grieves11,
      author = {Grieves, G. A. and Orlando, T. M. },
      title = {{Intermolecular Coulomb decay at weakly coupled heterogeneous interfaces}},
      journal = {Phys. Rev. Lett.},
      publisher = {American Physical Society},
      year = {2011},
      volume = {107},
      issue = {1},
      pages = {016104},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.107.016104}
    }
    
    H.K. Kim, J. Titze, M. Schöffler, F. Trinter, M. Waitz, J. Voigtsberger, H. Sann, M. Meckel, Ch. Stuck, U. Lenz, M. Odenweller, N. Neumann, S. Schössler, K. Ullmann-Pfleger, B. Ulrich, R.C. Fraga, N. Petridis, D. Metz, A. Jung, R. Grisenti, A. Czasch, O. Jagutzki, L. Schmidt, T. Jahnke, H. Schmidt-Böcking & R. Dörner Enhanced production of low energy electrons by alpha particle impact 2011 PNAS
    108, 11821 
    article
    experiment
    DOI
     
    Abstract: {Radiation damage to living tissue stems not only from primary ionizing particles but to a substantial fraction from the dissociative attachment of secondary electrons with energies below the ionization threshold. We show that the emission yield of those low energy electrons increases dramatically in ion-atom collisions depending on whether or not the target atoms are isolated or embedded in an environment. Only when the atom that has been ionized and excited by the primary particle impact is in immediate proximity of another atom is a fragmentation route known as interatomic Coulombic decay (ICD) enabled. This leads to the emission of a low energy electron. Over the past decade ICD was explored in several experiments following photoionization. Most recent results show its observation even in water clusters. Here we show the quantitative role of ICD for the production of low energy electrons by ion impact, thus approaching a scenario closer to that of radiation damage by alpha particles: We choose ion energies on the maximum of the Bragg peak where energy is most efficiently deposited in tissue. We compare the electron production after colliding He+ ions on isolated Ne atoms and on Ne dimers (Ne2). In the latter case the Ne atom impacted is surrounded by a most simple environment already opening ICD as a deexcitation channel. As a consequence, we find a dramatically enhanced low energy electron yield. The results suggest that ICD may have a significant influence on cell survival after exposure to ionizing radiation.}
    BibTeX:
    @article{Kim11,
      author = {Kim, H. K. and Titze, J. and Schöffler, M. and Trinter, F. and Waitz, M. and Voigtsberger, J. and Sann, H. and Meckel, M. and Stuck, Ch. and Lenz, U. and Odenweller, M. and Neumann, N. and Schössler, S. and Ullmann-Pfleger, K. and Ulrich, B. and Fraga, R. C. and Petridis, N. and Metz, D. and Jung, A. and Grisenti, R. and Czasch, A. and Jagutzki, O. and Schmidt, L. and Jahnke, T. and Schmidt-Böcking, H. and Dörner, R.},
      title = {{Enhanced production of low energy electrons by alpha particle impact}},
      journal = {PNAS},
      year = {2011},
      volume = {108},
      issue = {29},
      pages = {11821},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1073/pnas.1104382108}
    }
    
    N. Ottosson, G. Öhrwall & O. Björneholm Ultrafast charge delocalization dynamics in aqueous electrolytes: New insights from Auger electron spectroscopy 2012 Chem. Phys. Lett.
    543, 1 
    article
    experiment
    DOI
     
    Abstract: {We review the basic principles of ultrafast charge delocalization phenomena in aqueous electrolytes following core-level photoionization and resonant core-level excitations, and describe how these processes can be probed using Auger electron spectroscopy. The use of the core-hole clock method to extract dynamical information from Auger spectra is described. By a number of examples we demonstrate how the efficiency for ultrafast charge transfer phenomena on the low femtosecond timescale is determined not only by factors such as charge, polarizability and solvated radius of the ionic solutes but also by the dominant interactions of the ionized site with its surroundings in the intermediate state.}
    BibTeX:
    @article{Ottosson12,
      author = {Ottosson, N. and Öhrwall, G. and Björneholm, O.},
      title = {{Ultrafast charge delocalization dynamics in aqueous electrolytes: New insights from Auger electron spectroscopy}},
      journal = {Chem. Phys. Lett.},
      year = {2012},
      volume = {543},
      pages = {1},
      numpages = {11},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.cplett.2012.05.051}
    }
    
    U. Hergenhahn Production of low kinetic energy electrons and energetic ion pairs by Intermolecular Coulombic Decay 2012 Int. J. Radiat. Biology
    88, 871 
    article
    experiment
    DOI
     
    Abstract: {Purpose: The paper gives an introduction into Interatomic and Intermolecular Coulombic Decay (ICD). ICD is an autoionization process, which contrary to Auger decay involves neighbouring sites of the initial vacancy as an integral part of the decay transition. As a result of ICD, slow electrons are produced which are known to be active in radiation damage. The author summarizes the properties of ICD and reviews a number of important experiments done in recent years. Materials and methods: Intermolecular Coulombic Decay can generally take place in weakly bonded aggregates in the presence of ionizing particles or ionizing radiation. Examples collected here mostly use soft X-rays produced by synchrotron radiation to ionize, and use rare-gas clusters, water clusters or solutes in a liquid jet to observe ICD after irradiation. Results: Intermolecular Coulombic Decay is initiated by single ionization into an excited state. The subsequent relaxation proceeds via an ultra-fast energy transfer to a neighbouring site, where a second ionization occurs. Secondary electrons from ICD have clearly been identified in numerous systems. ICD can take place after primary ionization, as the second step of a decay cascade which also involves Auger decay, or after resonant excitation with an energy which exceeds the ionization potential of the system. Conclusions: ICD is expected to play a role whenever particles or radiation with photon energies above the ionization energies for inner valence electrons are present in weakly bonded matter, e.g. biological tissue. The process produces at the same time a slow electron and two charged atomic or molecular fragments, which will lead to structural changes around the ionized site.}
    BibTeX:
    @article{Hergenhahn12,
      author = {Hergenhahn, U. },
      title = {{Production of low kinetic energy electrons and energetic ion pairs by Intermolecular Coulombic Decay}},
      journal = {Int. J. Radiat. Biology},
      year = {2012},
      volume = {88},
      issue = {12},
      pages = {871},
      numpages = {13},
      note = {experiment},
      doi = {http://dx.doi.org/10.3109/09553002.2012.698031}
    }
    
    W. Pokapanich, N. Ottosson, S. Svensson, G. Öhrwall, B. Winter & O. Björneholm Bond-Breaking, Electron-Pushing and Proton-Pulling: Active and Passive Roles in the Interaction between Aqueous Ions and Water as Manifested in the O1s Auger Decay 2012 J. Phys. Chem. B
    116, 3 
    article
    experiment
    DOI
     
    Abstract: {A core-ionized H2O molecule in liquid water primarily relaxes through normal Auger decay, leading to a two-hole final state in which both valence holes are localized on the same water molecule. Electronic coupling to the environment, however, allows for alternative decays resembling Intermolecular Coulombic Decay (ICD), producing final states with one of the holes delocalized on a neighboring water molecule. Here we present an experimental study of such minority processes, which adds to our understanding of dynamic interactions of electronically excited H2O molecules with their local surrounding in liquid water and aqueous solution. We show that the solvation of metal-halide salts considerably influences these minority decay channels from the water O 1s-1 state. By breaking water-water bonds, both the metal cations and halide anions are found to reduce the decay into water-water delocalized states, thus having a "passive" effect on the Auger spectrum. The halide anions also play an "active" role by opening a new ICD-like decay pathway into water-halide delocalized states. The importance of this contribution increases from F- to I-, which we suggest to be caused by a directional polarization of the halide anion towards the core-ionized H2O+ cation in the intermediate state of the Auger process. This increases the electronic overlap between the two centers and makes delocalized decays more probable. We furthermore show that F-, the smallest and most strongly hydrated of the halides, plays an additional role as proton puller during the core-hole lifetime, resulting in proton dynamics on the low femtosecond time scale. Our results represent a step forward toward a better understanding of how aqueous solutions, when exposed to soft X-rays, channel excess energy. This has implications for several aspects of physical and radiation chemistry, as well as biology.}
    BibTeX:
    @article{Pokapanich12,
      author = {Pokapanich, W. and Ottosson, N. and Svensson, S. and Öhrwall, G. and Winter, B. and Björneholm, O. },
      title = {{Bond-Breaking, Electron-Pushing and Proton-Pulling: Active and Passive Roles in the Interaction between Aqueous Ions and Water as Manifested in the O1s Auger Decay}},
      journal = {J. Phys. Chem. B},
      year = {2012},
      volume = {116},
      issue = {1},
      pages = {3},
      numpages = {6},
      note = {experiment},
      doi = {http://dx.doi.org/10.1021/jp2041247}
    }
    
    A Golan & M. Ahmed Ionization of Water Clusters is Mediated by Exciton Energy Transfer from Argon Clusters 2012 J. Phys. Chem. Lett.
    3, 458 
    article
    experiment
    DOI
     
    Abstract: {The exciton energy deposited in an argon cluster, (Arn ,< n=20>) using VUV radiation is transferred to softly ionize doped water clusters, ((H2O)n, n=1-9) leading to the formation of non-fragmented clusters. Following the initial excitation, electronic energy is channeled to ionize the doped water cluster while evaporating the Ar shell, allowing identification of fragmented and complete water cluster ions. Examination of the photoionization efficiency curve shows that cluster evaporation from excitons located above 12.6 eV are not enough to cool the energized water cluster ion, and leads to their dissociation to (H2O)n-2H+ (protonated) clusters.}
    BibTeX:
    @article{Golan12,
      author = {Golan, A and Ahmed, M. },
      title = {{Ionization of Water Clusters is Mediated by Exciton Energy Transfer from Argon Clusters}},
      journal = {J. Phys. Chem. Lett.},
      year = {2012},
      volume = {3},
      issue = {4},
      pages = {458},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1021/jz2016654}
    }
    
    K. Lange & E.F. Aziz Electronic structure of ions and molecules in solution: a view from modern soft X-ray spectroscopies 2013 Chem. Soc. Rev.
    42, 6840 
    article
    experiment
    DOI
     
    Abstract: {Soft X-ray spectroscopies are powerful tools for probing the local electronic and molecular orbital structures of materials in different phases and various environments. While modern spectroscopic tools using soft X-ray synchrotron photons perspicuously reveal the molecular orbital (MO) structure in detail, structures remain widely unknown in the liquid phase since many of these techniques could only be applied to solutions very recently. Furthermore, the interactions and dynamics of molecules in the liquid phase are especially complicated compared to those in gas and solid phases and thereby impede the understanding of functional materials in solution. This review presents recent developments using soft X-ray radiation for probing the electronic structure of ions and molecules in solution. The presented X-ray absorption, emission, and photo-electron spectroscopy studies exhibit the powerful contributions of soft X-ray liquid spectroscopies in the last few years. }
    BibTeX:
    @article{Lange13,
      author = {Lange, K. and Aziz, E. F.},
      title = {{Electronic structure of ions and molecules in solution: a view from modern soft X-ray spectroscopies}},
      journal = {Chem. Soc. Rev.},
      year = {2013},
      volume = {42},
      issue = {16},
      pages = {6840},
      numpages = {20},
      note = {experiment},
      doi = {http://dx.doi.org/10.1039/C3CS00008G}
    }
    
    J. Kočišek, J. Lengyel, M. Fárník & P. Slavíček Energy and charge transfer in ionized argon coated water clusters 2013 J. Chem. Phys.
    139, 214308 
    article
    experiment
    DOI
     
    Abstract: {We investigate the electron ionization of clusters generated in mixed Ar-water expansions. The electron energy dependent ion yields reveal the neutral cluster composition and structure: water clusters fully covered with the Ar solvation shell are formed under certain expansion conditions. The argon atoms shield the embedded (H2O)n clusters resulting in the ionization threshold above ≈15 eV for all fragments. The argon atoms also mediate more complex reactions in the clusters: e.g., the charge transfer between Ar+ and water occurs above the threshold; at higher electron energies above ∼28 eV, an excitonic transfer process between Ar+∗ and water opens leading to new products ArnH+ and (H2O)nH+. On the other hand, the excitonic transfer from the neutral Ar state at lower energies is not observed although this resonant process was demonstrated previously in a photoionization experiment. Doubly charged fragments (H2O)nH22+ and (H2O)n2+ ions are observed and Intermolecular Coulomb decay (ICD) processes are invoked to explain their thresholds. The Coulomb explosion of the doubly charged cluster formed within the ICD process is prevented by the stabilization effect of the argon solvent.}
    BibTeX:
    @article{Kocisek13,
      author = {Kočišek, J. and Lengyel, J. and Fárník, M. and Slavíček, P.},
      title = {{Energy and charge transfer in ionized argon coated water clusters}},
      journal = {J. Chem. Phys.},
      year = {2013},
      volume = {139},
      issue = {21},
      pages = {214308},
      numpages = {7},
      note = {experiment},
      doi = {http://dx.doi.org/10.1063/1.4834715}
    }
    
    M. Förstel, T. Arion & U. Hergenhahn Measuring the efficiency of interatomic Coulombic decay in Ne clusters 2013 J. Electron. Spectrosc. Relat. Phenom.
    191, 16 
    article
    experiment
    DOI
     
    Abstract: {The efficiency of interatomic coulombic decay (ICD) in Neon clusters with a mean size of ⟨N⟩=480 is measured directly. By detecting the photoelectrons and the ICD electrons in coincidence and normalizing their ratio using the detection probability of the respective electrons we show that the relaxation of Ne 2s vacancies in Ne clusters by ICD has an efficiency of unity.}
    BibTeX:
    @article{Forstel13,
      author = {Förstel, M. and Arion, T. and Hergenhahn, U.},
      title = {{Measuring the efficiency of interatomic Coulombic decay in Ne clusters}},
      journal = {J. Electron. Spectrosc. Relat. Phenom.},
      year = {2013},
      volume = {191},
      pages = {16},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.elspec.2013.11.002}
    }
    
    K. Nagaya, A. Sugishima, H. Iwayama, H. Murakami, M. Yao, H. Fukuzawa, X.-J. Liu, K. Motomura, K. Ueda, N. Saito, L. Foucar, A. Rudenko, M. Kurka, K.-U. Kühne, J. Ullrich, A. Czasch, R. Dörner, R. Feifel, M. Nagasono, A. Higashiya, M. Yabashi, T. Ishikawa, T. Togashi, H. Kimura & H. Ohashi Unusual under-threshold ionization of neon clusters studied by ion spectroscopy 2013 J. Phys. B: Atomic, Molecular and Optical Physics
    46, 164023 
    article
    experiment
    DOI
     
    Abstract: {We carried out time-of-flight mass spectrometry for neon clusters that were exposed to intense free electron laser pulses with the wavelength of 62 nm, which induce optical transition from the ground state (2s2 2p6) to an excited state (2s2 2p55 nl ) in the Ne atoms. In contrast to Ne+ ions produced by two-photon absorption from isolated Ne atoms, the Ne+ ion yield from Ne clusters shows a linear dependence on the laser intensity (I). We discuss the ionization mechanisms which give the linear behaviour with respect to I and expected features in the electron emission spectrum.}
    BibTeX:
    @article{Nagaya13,
      author = {Nagaya, K. and Sugishima, A. and Iwayama, H. and Murakami, H. and Yao, M. and Fukuzawa, H. and Liu, X.-J. and Motomura, K. and Ueda, K. and Saito, N. and Foucar, L. and Rudenko, A. and Kurka, M. and Kühne, K.-U. and Ullrich, J. and Czasch, A. and Dörner, R. and Feifel, R. and Nagasono, M. and Higashiya, A. and Yabashi, M. and Ishikawa, T. and Togashi, T. and Kimura, H. and Ohashi, H.},
      title = {{Unusual under-threshold ionization of neon clusters studied by ion spectroscopy}},
      journal = {J. Phys. B: Atomic, Molecular and Optical Physics },
      year = {2013},
      volume = {46},
      issue = {16},
      pages = {164023},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1088/0953-4075/46/16/164023}
    }
    
    K. Kimura, H. Fukuzawa, T. Tachibana, Y. Ito, S. Mondal, M. Okunishi, M. Schöffler, J. Williams, Y. Jiang, Y. Tamenori, N. Saito & K. Ueda Controlling Low-energy Electron Emission via Resonant-Auger-induced Interatomic Coulombic Decay 2013 J. Phys. Chem. Lett.
    4, 1838 
    article
    experiment
    DOI
     
    Abstract: {We have investigated Interatomic Coulombic Decay (ICD) after resonant Auger decay in Ar2, ArKr and ArXe following 2p3/2→4s and 2p3/2→3d excitations in Ar, using momentum resolved electron-ion-ion coincidence. The results illustrate that ICD induced by the resonant Auger decay is a well-controlled way of producing energy-selected slow electrons at a specific site.}
    BibTeX:
    @article{Kimura13b,
      author = {Kimura, K. and Fukuzawa, H. and Tachibana, T. and Ito, Y. and Mondal, S. and Okunishi, M. and Schöffler, M. and Williams, J. and Jiang, Y. and Tamenori, Y. and Saito, N. and Ueda, K.},
      title = {{Controlling Low-energy Electron Emission via Resonant-Auger-induced Interatomic Coulombic Decay}},
      journal = {J. Phys. Chem. Lett.},
      year = {2013},
      volume = {4},
      issue = {11},
      pages = {1838},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1021/jz4006674}
    }
    
    P. O'Keeffe, E. Ripani, P. Bolognesi, M. Coreno, M. Devetta, C. Callegari, M. Di Fraia, K.C. Prince, R. Richter, M. Alagia, A. Kivimäki & L. Avaldi The Role of the Partner Atom and Resonant Excitation Energy in Interatomic Coulombic Decay in Rare Gas Dimers 2013 J. Phys. Chem. Lett.
    4, 1797 
    article
    experiment
    DOI
     
    Abstract: {We provide experimental evidence for Interatomic Coulombic Decay (ICD) in mixed rare gas dimers following resonant Auger decay. A velocity map imaging apparatus together with a cooled supersonic beam containing Ar2 and NeAr dimers was used to record the energy and angular distributions of electrons in coincidence with two mass selected ions following the excitation of a number of resonances converging to the 2p3/2-1 threshold using synchrotron radiation. It is shown that the ICD process can be controlled by the choice of the partner atom in the dimer or of the resonance which triggers the resonant Auger decay.}
    BibTeX:
    @article{OKeeffe13,
      author = {O'Keeffe, P. and Ripani, E. and Bolognesi, P. and Coreno, M. and Devetta, M. and Callegari, C. and Di Fraia, M. and Prince, K. C. and Richter, R. and Alagia, M. and Kivimäki, A. and Avaldi, L.},
      title = {{The Role of the Partner Atom and Resonant Excitation Energy in Interatomic Coulombic Decay in Rare Gas Dimers}},
      journal = {J. Phys. Chem. Lett.},
      year = {2013},
      volume = {4},
      issue = {11},
      pages = {1797},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1021/jz400671h}
    }
    
    M. Patanen, Ch. Nicolas, X.-J. Liu, O. Travnikova & C. Miron Structural characterization of small Xe clusters using their 5s correlation satellite electron spectrum 2013 Phys. Chem. Chem. Phys.
    15, 10112 
    article
    experiment
    DOI
     
    Abstract: {The Xe 5s photoelectron spectrum and 5p4nl correlation satellites have been studied in small Xe clusters of an average size of about 15 atoms. The satellite structures are interpreted with the help of the atomic Xe lines. Transition energy shifts between the atomic and the corner/edge/face/bulk components in clusters are divided into polarization screening and exchange interaction energy. Interestingly enough, the ratios between corner/edge/face/bulk polarization screening and exchange interaction energies are found to reflect the ratios of the coordination numbers of corner/edge/face/bulk atoms in these small icosahedral cluster structures.}
    BibTeX:
    @article{Patanen13,
      author = {Patanen, M. and Nicolas, Ch. and Liu, X.-J. and Travnikova, O. and Miron, C.},
      title = {{Structural characterization of small Xe clusters using their 5s correlation satellite electron spectrum}},
      journal = {Phys. Chem. Chem. Phys.},
      year = {2013},
      volume = {15},
      issue = {25},
      pages = {10112},
      numpages = {6},
      note = {experiment},
      doi = {http://dx.doi.org/10.1039/C3CP50249J}
    }
    
    H.K. Kim, H. Gassert, M.S. Schöffler, J.N. Titze, M. Waitz, J. Voigtsberger, F. Trinter, J. Becht, A. Kalinin, N. Neumann, C. Zhou, L.Ph.H. Schmidt, O. Jagutzki, A. Czasch, H. Merabet, H. Schmidt-Böcking, T. Jahnke, A. Cassimi & R. Dörner Ion-impact-induced interatomic Coulombic decay in neon and argon dimers 2013 Phys. Rev. A
    88, 042707 
    article
    experiment
    DOI
     
    Abstract: {We investigate the contribution of interatomic Coulombic decay induced by ion impact in neon and argon dimers (Ne2 and Ar2) to the production of low-energy electrons. Our experiments cover a broad range of perturbation strengths and reaction channels. We use 11.37 MeV/u S14+, 0.125 MeV/u He1+, 0.1625 MeV/u He1+ and 0.150 MeV/u He2+ as projectiles and study ionization, single and double electron transfer to the projectile, as well as projectile electron loss processes. The application of a COLTRIMS reaction microscope enables us to retrieve the three-dimensional momentum vectors of the ion pairs of the fragmenting dimer into Neq+/Ne1+ and Arq+/Ar1+ (q = 1, 2, 3) in coincidence with at least one emitted electron.}
    BibTeX:
    @article{Kim13,
      author = {Kim, H. K. and Gassert, H. and Schöffler, M. S. and Titze, J. N. and Waitz, M. and Voigtsberger, J. and Trinter, F. and Becht, J. and Kalinin, A. and Neumann, N. and Zhou, C. and Schmidt, L.Ph.H. and Jagutzki, O. and Czasch, A. and Merabet, H. and Schmidt-Böcking, H. and Jahnke, T. and Cassimi, A. and Dörner, R.},
      title = {{Ion-impact-induced interatomic Coulombic decay in neon and argon dimers}},
      journal = {Phys. Rev. A},
      year = {2013},
      volume = {88},
      issue = {4},
      pages = {042707},
      numpages = {9},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevA.88.042707}
    }
    
    K. Kimura, H. Fukuzawa, K. Sakai, S. Mondal, E. Kukk, Y. Kono, S. Nagaoka, Y. Tamenori, N. Saito & K. Ueda Efficient site-specific low-energy electron production via interatomic Coulombic decay following resonant Auger decay in argon dimers 2013 Phys. Rev. A
    87, 043414 
    article
    experiment
    DOI
     
    Abstract: {We identified interatomic Coulombic decay (ICD) channels in argon dimers after spectator-type resonant Auger decay 2p-13d→3p-23d,4d in one of the atoms, using momentum-resolved electron-ion-ion coincidence. The results illustrate that the resonant core excitation is a very efficient way of producing slow electrons at a specific site, which may cause localized radiation damage. We find also that ICD rate for 3p-24d is significantly lower than that for 3p-23d.}
    BibTeX:
    @article{Kimura13a,
      author = {Kimura, K. and Fukuzawa, H. and Sakai, K. and Mondal, S. and Kukk, E. and Kono, Y. and Nagaoka, S. and Tamenori, Y. and Saito, N. and Ueda, K.},
      title = {{Efficient site-specific low-energy electron production via interatomic Coulombic decay following resonant Auger decay in argon dimers}},
      journal = {Phys. Rev. A},
      year = {2013},
      volume = {87},
      issue = {4},
      pages = {043414},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevA.87.043414}
    }
    
    S. Yan, P. Zhang, X. Ma, S. Xu, B. Li, X.L. Zhu, W.T. Feng, S.F. Zhang, D.M. Zhao, R. Zhang, D. Guo & H.P. Liu Observation of interatomic Coulombic decay and electron-transfer-mediated decay in high-energy electron-impact ionization of Ar2 2013 Phys. Rev. A
    88, 042712 
    article
    experiment
    DOI
     
    Abstract: {We measured the kinetic energy distributions of the fragment ions of doubly and quadruply ionized argon dimers using 3000 eV electron impact. For the dissociation of (Ar2)2+, the peak that indicates radiative charge transfer is observed, where the outer-shell ionization (dominant in highly charged ion collision) and the inner-shell ionization (preferential in x-ray experiments) have approximately equal contributions. For the dissociation of (Ar2)4+, the interatomic Coulombic decay and electron-transfer-mediated decay are first observed in the electron-impact process.}
    BibTeX:
    @article{Yan13,
      author = {Yan, S. and Zhang, P. and Ma, X. and Xu, S. and Li, B. and Zhu, X. L. and Feng, W. T. and Zhang, S. F. and Zhao, D. M. and Zhang, R. and Guo, D. and Liu, H. P.},
      title = {{Observation of interatomic Coulombic decay and electron-transfer-mediated decay in high-energy electron-impact ionization of Ar2}},
      journal = {Phys. Rev. A},
      year = {2013},
      volume = {88},
      issue = {4},
      pages = {042712},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevA.88.042712}
    }
    
    F. Trinter, M.S. Schöffler, H.K. Kim, F.P. Sturm, K. Cole, N. Neumann, A. Vredenborg, J. Williams, I. Bocharova, R. Guillemin, M. Simon, A. Belkacem, A.L. Landers, Th. Weber, H. Schmidt-Böcking, R. Dörner & Jahnke T. Resonant Auger decay driving intermolecular Coulombic decay in molecular dimers 2014 Nature
    505, 664 
    article
    experiment
    DOI
     
    Abstract: {In 1997, it was predicted that an electronically excited atom or molecule placed in a loosely bound chemical system (such as a hydrogen-bonded or van-der-Waals-bonded cluster) could efficiently decay by transferring its excess energy to a neighbouring species that would then emit a low-energy electron. This intermolecular Coulombic decay (ICD) process has since been shown to be a common phenomenon, raising questions about its role in DNA damage induced by ionizing radiation, in which low-energy electrons are known to play an important part. It was recently suggested that ICD can be triggered efficiently and site-selectively by resonantly core-exciting a target atom, which then transforms through Auger decay into an ionic species with sufficiently high excitation energy to permit ICD to occur. Here we show experimentally that resonant Auger decay can indeed trigger ICD in dimers of both molecular nitrogen and carbon monoxide. By using ion and electron momentum spectroscopy to measure simultaneously the charged species created in the resonant-Auger-driven ICD cascade, we find that ICD occurs in less time than the 20 femtoseconds it would take for individual molecules to undergo dissociation. Our experimental confirmation of this process and its efficiency may trigger renewed efforts to develop resonant X-ray excitation schemes for more localized and targeted cancer radiation therapy.}
    BibTeX:
    @article{Trinter14,
      author = {Trinter, F. and Schöffler, M. S. and Kim, H. K. and Sturm, F. P. and Cole, K. and Neumann, N. and Vredenborg, A. and Williams, J. and Bocharova, I. and Guillemin, R. and Simon, M. and Belkacem, A. and Landers, A. L. and Weber, Th. and Schmidt-Böcking, H. and Dörner, R. and Jahnke T.},
      title = {{Resonant Auger decay driving intermolecular Coulombic decay in molecular dimers}},
      journal = {Nature},
      year = {2014},
      volume = {505},
      issue = {7485},
      pages = {664},
      numpages = {3},
      note = {experiment},
      doi = {http://dx.doi.org/10.1038/nature12927}
    }
    
    A. Knie, A. Hans, M. Förstel, U. Hergenhahn, P. Schmidt, P. Reiß, Ch. Ozga, B. Kambs, F. Trinter, J. Voigtsberger, D. Metz, T. Jahnke, R. Dörner, A.I. Kuleff, L.S. Cederbaum, P.V. Demekhin & A. Ehresmann Detecting ultrafast interatomic electronic processes in media by fluorescence 2014 New. J. Phys.
    16, 102002 
    article
    experiment
    DOI
     
    Abstract: {Interatomic coulombic decay (ICD), a radiationless transition in weakly bonded systems, such as solutes or van der Waals bound aggregates, is an effective source for electrons of low kinetic energy. So far, the ICD processes could only be probed in ultra-high vacuum by using electron and/or ion spectroscopy. Here we show that resonant ICD processes can also be detected by measuring the subsequently emitted characteristic fluorescence radiation, which makes their study in dense media possible.}
    BibTeX:
    @article{Knie14,
      author = {Knie, A. and Hans, A. and Förstel, M. and Hergenhahn, U. and Schmidt, P. and Reiß, P. and Ozga, Ch. and Kambs, B. and Trinter, F. and Voigtsberger, J. and Metz, D. and Jahnke, T. and Dörner, R. and Kuleff, A. I. and Cederbaum, L. S. and Demekhin, P. V. and Ehresmann, A.},
      title = {{Detecting ultrafast interatomic electronic processes in media by fluorescence}},
      journal = {New. J. Phys.},
      year = {2014},
      volume = {16},
      pages = {102002},
      numpages = {9},
      note = {experiment},
      doi = {http://dx.doi.org/10.1088/1367-2630/16/10/102002}
    }
    
    E. Keshavarz, H. Farrokhpour, H. Sabzyan, Z. Noorisafa, A. Kivimäki & R. Richter Core photoionization of the argon dimer in the photon-energy range of 255-340 eV studied by a photoelectron-photoion-photoion coincidence technique 2014 Phys. Rev. A
    89, 053409 
    article
    experiment
    DOI
     
    Abstract: {Single-photon multiple ionization of the argon dimer van der Waals complex, Ar2, is studied by the photoelectron-photoion-photoion coincidence technique using synchrotron radiation in the photon-energy range of 255–340 eV, which covers the Ar 2p and Ar 2s ionization continua. Dissociation processes into Ar+ + Ar+, Ar+ + Ar2+, Ar+ + Ar3+, and Ar2+ + Ar2+ ion pair channels are observed. The Ar+ + Ar+ and Ar+ + Ar2+ channels show the most intense ion-ion coincidences, compared to other observed dissociative channels. For the four observed channels the intensities are integrated and compared as functions of photon energy.}
    BibTeX:
    @article{Keshavarz14,
      author = {Keshavarz, E. and Farrokhpour, H. and Sabzyan, H. and Noorisafa, Z. and Kivimäki, A. and Richter, R.},
      title = {{Core photoionization of the argon dimer in the photon-energy range of 255-340 eV studied by a photoelectron-photoion-photoion coincidence technique}},
      journal = {Phys. Rev. A},
      publisher = {American Physical Society},
      year = {2014},
      volume = {89},
      issue = {5},
      pages = {053409},
      numpages = {7},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevA.89.053409}
    }
    
    H.K. Kim, H. Gassert, J.N. Titze, M. Waitz, J. Voigtsberger, F. Trinter, J. Becht, A. Kalinin, N. Neumann, C. Zhou, L.Ph.H. Schmidt, O. Jagutzki, A. Czasch, M. Schöffler, H. Merabet, H. Schmidt-Böcking, T. Jahnke, Lüdde H.J., A. Cassimi & R. Dörner Orientation dependence in multiple ionization of He2 and Ne2 induced by fast, highly charged ions: Probing the impact-parameter-dependent ionization probability in 11.37-MeV/u S14+ collisions with He and Ne 2014 Phys. Rev. A
    89, 022704 
    article
    experiment
    DOI
     
    Abstract: {We investigate orientation effects in the fragmentation of He2 and Ne2 induced by S14+ projectiles at an impact energy of 11.37 MeV/u. Multiple ionization shows a strong dependence on the orientation of the dimer axis with respect to the projectile beam axis. We attribute these effects to the impact-parameter-dependent ionization probability P(b) for the atomic scattering process S14+ + He and S14+ + Ne and compare our data with a Monte Carlo simulation.}
    BibTeX:
    @article{Kim14,
      author = {Kim, H. K. and Gassert, H. and Titze, J. N. and Waitz, M. and Voigtsberger, J. and Trinter, F. and Becht, J. and Kalinin, A. and Neumann, N. and Zhou, C. and Schmidt, L.Ph.H. and Jagutzki, O. and Czasch, A. and Schöffler, M. and Merabet, H. and Schmidt-Böcking, H. and Jahnke, T. and Lüdde H. J. and Cassimi, A. and Dörner, R.},
      title = {{Orientation dependence in multiple ionization of He2 and Ne2 induced by fast, highly charged ions: Probing the impact-parameter-dependent ionization probability in 11.37-MeV/u S14+ collisions with He and Ne}},
      journal = {Phys. Rev. A},
      year = {2014},
      volume = {89},
      issue = {2},
      pages = {022704},
      numpages = {11},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevA.89.022704}
    }
    
    P. O'Keeffe, A. Ciavardini, E. Ripani, P. Bolognesi, M. Coreno, L. Avaldi, M. Devetta, M. Di Fraia, C. Callegari, K.C. Prince & R. Richter Experimental investigation of the interatomic Coulombic decay in NeAr dimers 2014 Phys. Rev. A
    90, 042508 
    article
    experiment
    DOI
     
    Abstract: {The kinetic-energy distribution of interatomic and -molecular Coulombic decay (ICD) electrons emitted following photoionization of 2s electrons from Ne atoms in NeAr dimers has been measured in a synchrotron radiation experiment with a velocity-map-imaging photoelectron-photoion-coincidence spectrometer. The position of the peak of the experimental distribution agrees well with calculations. The broadening of the distribution to high energies with respect to calculations of the ICD spectrum of the NeAr ν=0 ground state is explained by the contribution to the spectrum due to the population in the excited vibrational states ν=1 and ν=2 of the electron ground state. On the other hand, the broadening on the low-energy side of the measured distribution may be explained by the dimer contracting in the intermediate state before ICD occurs, electrons coming from the ICD to spin-orbit split excited ion states, or a combination of these effects.}
    BibTeX:
    @article{OKeeffe14,
      author = {O'Keeffe, P. and Ciavardini, A. and Ripani, E. and Bolognesi, P. and Coreno, M. and Avaldi, L. and Devetta, M. and Di Fraia, M. and Callegari, C. and Prince, K. C. and Richter, R. },
      title = {{Experimental investigation of the interatomic Coulombic decay in NeAr dimers}},
      journal = {Phys. Rev. A},
      year = {2014},
      volume = {90},
      issue = {4},
      pages = {042508},
      numpages = {6},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevA.90.042508}
    }
    
    S. Yan, P. Zhang, X. Ma, S. Xu, S.X. Tian, B. Li, X.L. Zhu, W.T. Feng & D.M. Zhao Dissociation mechanisms of the Ar trimer induced by a third atom in high-energy electron-impact ionization 2014 Phys. Rev. A
    89, 062707 
    article
    experiment
    DOI
     
    Abstract: {We experimentally studied the dissociation dynamics of a highly charged Ar3 cluster initiated by a high-energy electron. The dissociation patterns of the correlated ions from a two-body and a three-body Coulombic explosion (CE) of (Ar3)2+ suggest that predissociation alters the evolution of radiative charge transfer. The three-body CE in (Ar3)4+ and (Ar3)5+ is driven, after double ionization of one constituent Ar atom, by single ionization with a simultaneous interatomic Coulombic decay process.}
    BibTeX:
    @article{Yan14,
      author = {Yan, S. and Zhang, P. and Ma, X. and Xu, S. and Tian, S. X. and Li, B. and Zhu, X. L. and Feng, W. T. and Zhao, D. M.},
      title = {{Dissociation mechanisms of the Ar trimer induced by a third atom in high-energy electron-impact ionization}},
      journal = {Phys. Rev. A},
      year = {2014},
      volume = {89},
      issue = {6},
      pages = {062707},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevA.89.062707}
    }
    
    Y. Ovcharenko, V. Lyamayev, R. Katzy, M. Devetta, A. LaForge, O'Keeffe, O. Plekan, P. Finetti, M. Di Fraia, M. Mudrich, M. Krikunova, P. Piseri, M. Coreno, N. Brauer, T. Mazza, S. Stranges, C. Grazioli, R. Richter, K.C. Prince, M. Drabbels, C. Callegari, F. Stienkemeier & T. Möller Novel collective autoionization process observed in electron spectra of He clusters 2014 Phys. Rev. Lett.
    112, 073401 
    article
    experiment
    DOI
     
    Abstract: {The ionization dynamics of He nanodroplets irradiated with intense femtosecond extreme ultraviolet pulses of up to 1013 W/cm2 power density have been investigated by photoelectron spectroscopy. Helium droplets were resonantly excited to atomiclike 2p states with a photon energy of 21.4 eV below the ionization potential (Ip), and directly into the ionization continuum with 42.8 eV photons. While electron emission following direct ionization above Ip is well explained within a model based on a sequence of direct electron emission events, the resonant excitation provides evidence of a new, collective ionization mechanism involving many excited atomiclike 2p states. With increasing power density the direct photoline due to an interatomic Coulombic decay disappears. It indicates that ionization occurs due to energy exchange between at least three excited atoms proceeding on a femtosecond time scale. In agreement with recent theoretical work the novel ionization process is very efficient and it is expected to be important for many other systems.}
    BibTeX:
    @article{Ovcharenko14,
      author = {Ovcharenko, Y. and Lyamayev, V. and Katzy, R. and Devetta, M. and LaForge, A. and O'Keeffe, and Plekan, O. and Finetti, P. and Di Fraia, M. and Mudrich, M. and Krikunova, M. and Piseri, P. and Coreno, M. and Brauer, N. and Mazza, T. and Stranges, S. and Grazioli, C. and Richter, R. and Prince, K. C. and Drabbels, M. and Callegari, C. and Stienkemeier, F. and Möller, T.},
      title = {{Novel collective autoionization process observed in electron spectra of He clusters}},
      journal = {Phys. Rev. Lett.},
      year = {2014},
      volume = {112},
      issue = {7},
      pages = {073401},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.112.073401}
    }
    
    A.C. LaForge, M. Drabbels, N.B. Brauer, M. Coreno, M. Devetta, M. Di Fraia, P. Finetti, C. Grazioli, R. Katzy, V. Lyamayev, T. Mazza, M. Mudrich, P. O'Keeffe, Y. Ovcharenko, P. Piseri, O. Plekan, K.C. Prince, R. Richter, S. Stranges, C. Callegari, Möller T. & F. Stienkemeier Collective Autoionization in Multiply-Excited Systems: A novel ionization process observed in Helium Nanodroplets 2014 Sci. Rep.
    4, 3621 
    article
    experiment
    DOI
     
    Abstract: {Free electron lasers (FELs) offer the unprecedented capability to study reaction dynamics and image the structure of complex systems. When multiple photons are absorbed in complex systems, a plasma-like state is formed where many atoms are ionized on a femtosecond timescale. If multiphoton absorption is resonantly-enhanced, the system becomes electronically-excited prior to plasma formation, with subsequent decay paths which have been scarcely investigated to date. Here, we show using helium nanodroplets as an example that these systems can decay by a new type of process, named collective autoionization. In addition, we show that this process is surprisingly efficient, leading to ion abundances much greater than that of direct single-photon ionization. This novel collective ionization process is expected to be important in many other complex systems, e.g. macromolecules and nanoparticles, exposed to high intensity radiation fields.}
    BibTeX:
    @article{LaForge14,
      author = {LaForge, A. C. and Drabbels, M. and Brauer, N. B. and Coreno, M. and Devetta, M. and Di Fraia, M. and Finetti, P. and Grazioli, C. and Katzy, R. and Lyamayev, V. and Mazza, T. and Mudrich, M. and O'Keeffe, P. and Ovcharenko, Y. and Piseri, P. and Plekan, O. and Prince, K. C. and Richter, R. and Stranges, S. and Callegari, C. and Möller T. and Stienkemeier, F.},
      title = {{Collective Autoionization in Multiply-Excited Systems: A novel ionization process observed in Helium Nanodroplets}},
      journal = {Sci. Rep.},
      year = {2014},
      volume = {4},
      pages = {3621},
      numpages = {4},
      note = {experiment},
      doi = {http://dx.doi.org/10.1038/srep03621}
    }
    
    E. Alizadeh, T.M. Orlando & L. Sanche Biomolecular Damage Induced by Ionizing Radiation: The Direct and Indirect Effects of Low-Energy Electrons on DNA 2015 Annu. Rev. Phys. Chem.
    66, 379 
    article
    experiment
    DOI
     
    Abstract: {Many experimental and theoretical advances have recently allowed the study of direct and indirect effects of low-energy electrons (LEEs) on DNA damage. In an effort to explain how LEEs damage the human genome, researchers have focused efforts on LEE interactions with bacterial plasmids, DNA bases, sugar analogs, phosphate groups, and longer DNA moieties. Here, we summarize the current understanding of the fundamental mechanisms involved in LEE-induced damage of DNA and complex biomolecule films. Results obtained by several laboratories on films prepared and analyzed by different methods and irradiated with different electron-beam current densities and fluencies are presented. Despite varied conditions (e.g., film thicknesses and morphologies, intrinsic water content, substrate interactions, and extrinsic atmospheric compositions), comparisons show a striking resemblance in the types of damage produced and their yield functions. The potential of controlling this damage using molecular and nanoparticle targets with high LEE yields in targeted radiation-based cancer therapies is also discussed.}
    BibTeX:
    @article{Alizadeh15,
      author = {Alizadeh, E. and Orlando, T. M. and Sanche, L. },
      title = {{Biomolecular Damage Induced by Ionizing Radiation: The Direct and Indirect Effects of Low-Energy Electrons on DNA}},
      journal = {Annu. Rev. Phys. Chem.},
      year = {2015},
      volume = {66},
      pages = {379},
      numpages = {20},
      note = {experiment},
      doi = {http://dx.doi.org/10.1146/annurev-physchem-040513-103605}
    }
    
    M. Mucke, T. Arion, M. Förstel, T. Lischke & U. Hergenhahn Competition of inelastic electron scattering and Interatomic Coulombic Decay in Ne clusters 2015 J. Electron Spectrosc. Relat. Phenom.
    200, 232 
    article
    experiment
    DOI
     
    Abstract: {The creation of slow electrons due to Interatomic Coulombic Decay of 2s vacancies in Ne clusters is quantitatively compared to the slow electron yield by intracluster electron impact ionization. Using electron-electron coincidence spectroscopy, both channels can be separated experimentally. Two cluster size distributions, corresponding to two and five to six filled solvation shells, are probed.}
    BibTeX:
    @article{Mucke15,
      author = {Mucke, M. and Arion, T. and Förstel, M. and Lischke, T. and Hergenhahn, U.},
      title = {{Competition of inelastic electron scattering and Interatomic Coulombic Decay in Ne clusters}},
      journal = {J. Electron Spectrosc. Relat. Phenom.},
      year = {2015},
      volume = {200},
      pages = {232},
      numpages = {7},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.elspec.2015.04.017}
    }
    
    U. Frühling, F. Trinter, F. Karimi, J.B. Williams & T. Jahnke Time-resolved studies of Interatomic Coulombic Decay 2015 J. Electron. Spectrosc. Relat. Phenom.
    204, 237 
    article
    experiment
    DOI
     
    Abstract: {Interatomic Coulombic Decay (ICD) is a decay mechanism occurring in loosely bound matter, e.g. in systems bound by van der Waals-forces or hydrogen bonds. In many such cases the decay time is similar to the time scale of nuclear motion during the decay. As the efficiency of ICD strongly depends on the internuclear distance of the atoms or molecules involved in the decay, an overall non-trivial temporal decay behavior arises. The progress of examining the time-domain aspects of Interatomic Coulombic Decay is summarized in this short topical review with a special emphasis on experiments that are now feasible due to the developments of free-electron lasers.}
    BibTeX:
    @article{Frueling15,
      author = {Frühling, U. and Trinter, F. and Karimi, F. and Williams, J. B. and Jahnke, T.},
      title = {{Time-resolved studies of Interatomic Coulombic Decay}},
      journal = {J. Electron. Spectrosc. Relat. Phenom.},
      year = {2015},
      volume = {204},
      pages = {237},
      numpages = {8},
      note = {experiment},
      doi = {http://dx.doi.org/10.1016/j.elspec.2015.06.012}
    }
    
    R. Katzy, A.C. LaForge, Y. Ovcharenko, M. Coreno, M. Devetta, M. Di Fraia, M. Drabbels, P. Finetti, V. Lyamayev, T. Mazza, M. Mudrich, P. O'Keeffe, P. Piseri, O. Plekan, K.C. Prince, S. Stranges, C. Callegari, T. Möller & F. Stienkemeier Migration of surface excitations in highly-excited nanosystems probed by intense resonant XUV radiation 2015 J. Phys. B: Atomic, Molecular and Optical Physics
    48, 244011 
    article
    experiment
    DOI
     
    Abstract: {Ionization dynamics of resonantly excited helium nanodroplets have been studied by intense XUV light. By doping the nanodroplets with atoms that either attach to the surface or submerge into the center of the droplet, one can study the dynamics of excitation and ionization through the droplet. When resonantly exciting the droplet, we observe a strong ionization enhancement for atoms attached to the surface. On the other hand, atoms embedded inside the nanodroplet are less efficiently ionized. We attribute this effect to an ultrafast energy transfer to the surface of the droplet and subsequent Penning ionization of the surface-bound dopant.}
    BibTeX:
    @article{Katzy15,
      author = {Katzy, R. and LaForge, A. C. and Ovcharenko, Y. and Coreno, M. and Devetta, M. and Di Fraia, M. and Drabbels, M. and Finetti, P. and Lyamayev, V. and Mazza, T. and Mudrich, M. and O'Keeffe, P. and Piseri, P. and Plekan, O. and Prince, K. C. and Stranges, S. and Callegari, C. and Möller, T. and Stienkemeier, F.},
      title = {{Migration of surface excitations in highly-excited nanosystems probed by intense resonant XUV radiation}},
      journal = {J. Phys. B: Atomic, Molecular and Optical Physics},
      year = {2015},
      volume = {48},
      issue = {24},
      pages = {244011},
      numpages = {6},
      note = {experiment},
      doi = {http://dx.doi.org/10.1088/0953-4075/48/24/244011}
    }
    
    T. Pflüger, X. Ren & A. Dorn Electron-impact-induced dissociation of small argon clusters 2015 Phys. Rev. A
    91, 052701 
    article
    experiment
    DOI
     
    Abstract: {We study electron-impact-induced dissociation of small van der Waals-bound argon complexes at a projectile energy of 120 eV. Kinetic-energy-release (KER) spectra of the Ar2 and Ar3 parent species for the final charge states 2Ar+, Ar+ + Ar2+, and Ar2+ + Ar+ and electron energies have been measured together with angular distributions of fragment ions. They are used to identify dissociation mechanisms such as interatomic Coulombic decay (ICD).}
    BibTeX:
    @article{Pflueger15,
      author = {Pflüger, T. and Ren, X. and Dorn, A.},
      title = {{Electron-impact-induced dissociation of small argon clusters}},
      journal = {Phys. Rev. A},
      year = {2015},
      volume = {91},
      issue = {5},
      pages = {052701},
      numpages = {6},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevA.91.052701}
    }
    
    W. Iskandar, J. Matsumoto, A. Leredde, X. Fléchard, B. Gervais, S. Guillous, D. Hennecart, A. Méry, J. Rangama, C.L. Zhou, H. Shiromaru & A. Cassimi Interatomic Coulombic Decay as a New Source of Low Energy Electrons in Slow Ion-Dimer Collisions 2015 Phys. Rev. Lett.
    114, 033201 
    article
    experiment
    DOI
     
    Abstract: {We provide the experimental evidence that the single electron capture process in slow collisions between O3+ ions and neon dimer targets leads to an unexpected production of low-energy electrons. This production results from the interatomic Coulombic decay process, subsequent to inner-shell single electron capture from one site of the neon dimer. Although pure one-electron capture from the inner shell is expected to be negligible in the low collision energy regime investigated here, the electron production due to this process overtakes by 1 order of magnitude the emission of Auger electrons by the scattered projectiles after double-electron capture. This feature is specific to low charge states of the projectile: similar studies with Xe20+ and Ar9+ projectiles show no evidence of inner-shell single-electron capture. The dependence of the process on the projectile charge state is interpreted using simple calculations based on the classical over the barrier model.}
    BibTeX:
    @article{Iskandar15,
      author = {Iskandar, W. and Matsumoto, J. and Leredde, A. and Fléchard, X. and Gervais, B. and Guillous, S. and Hennecart, D. and Méry, A. and Rangama, J. and Zhou, C. L. and Shiromaru, H. and Cassimi, A.},
      title = {{Interatomic Coulombic Decay as a New Source of Low Energy Electrons in Slow Ion-Dimer Collisions}},
      journal = {Phys. Rev. Lett.},
      year = {2015},
      volume = {114},
      issue = {3},
      pages = {033201},
      numpages = {5},
      note = {experiment},
      doi = {http://dx.doi.org/10.1103/PhysRevLett.114.033201}
    }
    
    S.-J. Seo, S.-M. Han, J.-H. Cho, K. Hyodo, A. Zaboronok, H. You, K. Peach, M.A. Hill & J.-K. Kim Enhanced production of reactive oxygen species by gadolinium oxide nanoparticles under core-inner-shell excitation by proton or monochromatic X-ray irradiation: implication of the contribution from the interatomic de-excitation-mediated nanoradiator effect to dose enhancement 2015 Radiat. Environ. Biophys.
    54, 423 
    article
    experiment
    DOI
     
    Abstract: {Core-inner-valence ionization of high-Z nanoparticle atomic clusters can de-excite electrons through various interatomic de-excitation processes, thereby leading to the ionization of both directly exposed atoms and adjacent neutral atoms within the nanoparticles, and to an enhancement in photon-electron emission, which is termed the nanoradiator effect. To investigate the nanoradiator-mediated dose enhancement in the radio-sensitizing of high-Z nanoparticles, the production of reactive oxygen species (ROS) was measured in a gadolinium oxide nanoparticle (Gd-oxide NP) solution under core-inner-valence excitation of Gd with either 50 keV monochromatic synchrotron X-rays or 45 MeV protons. This measurement was compared with either a radiation-only control or a gadolinium-chelate magnetic resonance imaging contrast agent solution containing equal amounts of gadolinium as the separate atomic species in which Gd-Gd interatomic de-excitations are absent. Ionization excitations followed by ROS measurements were performed on nanoparticle-loaded cells or aqueous solutions. Both photoexcitation and proton impact produced a dose-dependent enhancement in the production of ROS by a range of factors from 1.6 to 1.94 compared with the radiation-only control. Enhanced production of ROS, by a factor of 1.83, was observed from Gd-oxide NP atomic clusters compared with the Gd-chelate molecule, with a Gd concentration of 48 μg/mL in the core-level photon excitation, or by a factor of 1.82 under a Gd concentration of 12 μg/mL for the proton impact at 10 Gy (p < 0.02). The enhanced production of ROS in the irradiated nanoparticles suggests the potential for additional therapeutic dose enhancements in radiation treatment via the potent Gd-Gd interatomic de-excitation-driven nanoradiator effect.}
    BibTeX:
    @article{Seo15,
      author = {Seo, S.-J. and Han, S.-M. and Cho, J.-H. and Hyodo, K. and Zaboronok, A. and You, H. and Peach, K. and Hill, M. A. and Kim, J.-K.},
      title = {{Enhanced production of reactive oxygen species by gadolinium oxide nanoparticles under core-inner-shell excitation by proton or monochromatic X-ray irradiation: implication of the contribution from the interatomic de-excitation-mediated nanoradiator effect to dose enhancement}},
      journal = {Radiat. Environ. Biophys.},
      year = {2015},
      volume = {54},
      issue = {4},
      pages = {423},
      numpages = {9},
      note = {experiment},
      doi = {http://dx.doi.org/10.1007/s00411-015-0612-7}
    }
    
    X. Ren, E.J. Al Maalouf, Dorn A. & Denifl S. Direct evidence of two interatomic relaxation mechanisms in argon dimers ionized by electron impact 2016 Nature Communications
    7, 11093 
    article
    experiment
    DOI
     
    Abstract: {In weakly bound systems like liquids and clusters electronically excited states can relax in inter-particle reactions via the interplay of electronic and nuclear dynamics. Here we report on the identification of two prominent examples, interatomic Coulombic decay (ICD) and radiative charge transfer (RCT), which are induced in argon dimers by electron collisions. After initial ionization of one dimer constituent ICD and RCT lead to the ionization of its neighbour either by energy transfer to or by electron transfer from the neighbour, respectively. By full quintuple-coincidence measurements, we unambiguously identify ICD and RCT, and trace the relaxation dynamics as function of the collisional excited state energies. Such interatomic processes multiply the number of electrons and shift their energies down to the critical 1-10 eV range, which can efficiently cause chemical degradation of biomolecules. Therefore, the observed relaxation channels might contribute to cause efficient radiation damage in biological systems.}
    BibTeX:
    @article{Ren16,
      author = {Ren, X. and Al Maalouf, E. J. and Dorn A. and Denifl S.},
      title = {{Direct evidence of two interatomic relaxation mechanisms in argon dimers ionized by electron impact}},
      journal = {Nature Communications},
      year = {2016},
      volume = {7},
      pages = {11093},
      numpages = {6},
      note = {experiment},
      doi = {http://dx.doi.org/10.1038/ncomms11093}
    }
    

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