ICD Bibliography

Interatomic (Intermolecular) Coulombic Decay and Related Phenomena

Bibliography

Author	Title	Year	Journal	Reftype	Note	DOI
L.S. Cederbaum, J. Zobeley & F. Tarantelli	Giant Intermolecular Decay and Fragmentation of Clusters [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 XeF_n 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 [Abstract] [BibTeX]	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 2²Σ_u⁺ 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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 σ_nonπ^* excitation of HCN in Mg_nHCN (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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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)] [BibTeX]	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 [Abstract] [BibTeX]	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) ²Σ_g,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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	2006	Phys. Rev. Lett. 96, 053401	article	theory	DOI
Abstract: {Ionization of an atom X in an endohedral fullerene complex X@C_n 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 [Abstract] [BibTeX]	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	PtF₆^2- dianion and its detachment spectrum: A fully relativistic study [Abstract] [BibTeX]	2007	J. Chem. Phys. 126, 144310	article	theory	DOI
Abstract: {In this work we calculate the photoelectron spectrum of the PtF₆^2- 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 PtF₆^2- 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 PtCl₆^2- 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 1t_1u 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 = {{PtF₆^2- 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 [Abstract] [BibTeX]	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 Ne_n (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 [Abstract] [BibTeX]	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 ⁴He_N and ³He_N 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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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⁺ [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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-L₁L_2,3(¹P) Auger transition in the Ne atom [Abstract] [BibTeX]	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-L₁L_2,3(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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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* [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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* [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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* [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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·Mg_n, 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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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⁺@C₈₀^6-, 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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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} }
G. Sansone, T. Pfeifer, K. Simeonidis & A.I. Kuleff	Electron Correlation in Real Time [Abstract] [BibTeX]	2012	ChemPhysChem	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}, numpages = {21}, note = {theory}, doi = {http://dx.doi.org/10.1002/cphc.201100528} }
R. Feifel, J.H.D. Eland, L. Storchi & F. Tarantelli	Complete valence double photoionization of SF₆ [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 L_2,3M₁M_2,3 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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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⁺⁺ [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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. Thissen, P. Lablanquie, R.I. Hall, M. Ukai & K. Ito	Photoionization of argon, krypton and xenon clusters in the inner valence shell region [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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} }
A. De Fanis, M. Oura, N. Saito, M. Machida, M. Nagoshi, A. Knapp, J. Nickles, A. Czasch, R. Dörner, Y. Tamenori, H. Chiba, M. Takahashi, J.H.D. Eland & K. Ueda	Photoelectron-photoion-photoion coincidence in Ar dimers [Abstract] [BibTeX]	2004	J. Phys. B: Atomic, Molecular and Optical Physics 37, L235	article	experiment	DOI
Abstract: {Photoelectron-photoion-photoion coincidence momentum imaging was applied to study 2p photoemission from Ar dimers. We present measurements of the kinetic energy released in fragmentation of Ar₂⁺⁺, angular distributions of energetic fragments, angular distributions of photoelectrons in the laboratory frame and in the molecular frame. The mean kinetic energy of fragment Ar⁺ ions, 2.2 eV, is larger than the value estimated from the Coulomb explosion model with the equilibrium Ar-Ar distance. No significant differences between the photoelectron angular distributions of monomers and dimers can be found in the laboratory frame. The photoelectron angular distributions of dimers in the molecular frame show a minimum for electron emission along the dimer axis at low energies (1.2 and 3.4 eV) and become isotropic at higher kinetic energies.}
BibTeX: @article{Fanis04, author = {De Fanis, A. and Oura, M. and Saito, N. and Machida, M. and Nagoshi, M. and Knapp, A. and Nickles, J. and Czasch, A. and Dörner, R. and Tamenori, Y. and Chiba, H. and Takahashi, M. and Eland, J.H.D. and Ueda, K.}, title = {{Photoelectron-photoion-photoion coincidence in Ar dimers}}, journal = {J. Phys. B: Atomic, Molecular and Optical Physics}, year = {2004}, volume = {37}, issue = {12}, pages = {L235}, numpages = {8}, note = {experiment}, doi = {http://dx.doi.org/10.1088/0953-4075/37/12/L01} }
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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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. 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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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} }
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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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} }
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 [Abstract] [BibTeX]	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} }
T. Arion, M. Mucke, M. Förstel, A.M. Bradshaw & U. Hergenhahn	Interatomic Coulombic decay in mixed NeKr clusters [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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} }
R. Seidel, S. Thürmer & B. Winter	Photoelectron Spectroscopy Meets Aqueous Solution: Studies from a Vacuum Liquid Microjet [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	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} }
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 [Abstract] [BibTeX]	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 [Abstract] [BibTeX]	2012	J. Phys. Chem. Lett.	article	experiment	DOI
Abstract: {The exciton energy deposited in an argon cluster, (Ar_n ,< 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}, note = {experiment}, doi = {http://dx.doi.org/10.1021/jz2016654} }

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