# Selected Publications

## from the Theoretical Chemistry Group at the University of Heidelberg

This is a highly selective handmade list of references. It relates to the list of research areas. Click the numerator in front of a paper to view the corresponding research area.

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[1] L.S. Cederbaum, W. Domcke, J. Schirmer and W. von Niessen, *Adv. Chem. Phys.* **65** (1986) 115

Correlation effects in the ionization of molecules: Breakdown of the molecular orbital picture

[2] J.Schirmer, A.B. Trofimov, K.J. Randall, J. Feldhaus, A.M. Bradshaw, Y. Ma, C.T. Chen and F. Sette, * Phys. Rev. A* **47** (1993) 1136

K-Shell excitation of water, ammonia, and methane molecules using high-resolution photoabsorption spectroscopy

[3] F. Tarantelli, A. Sgamellotti and L.S. Cederbaum,

in: *Applied Many-Body Methods in Spectroscopy and Electronic Structure* (Plenum, N.Y., 1992)

Recent developments in the calculation of molecular Auger spectra

[4] J. Schirmer, L.S. Cederbaum and O. Walter, *Phys. Rev. A* **28** (1983) 1237

A new approach to the one-particle Greens function for finite Fermi systems

[5] J. Schirmer, *Phys.Rev. A* **43** (1991) 4647

Closed-form intermediate representations of many-body propagators and resolvent matrices

[6] H. Köppel, L.S. Cederbaum, W. Domcke and S.S. Shaik, *Angew. Chemie* **95** (1983) 221

Symmetriebrechung und Nicht-

[7] H. Köppel, W. Domcke and L.S. Cederbaum, *Adv. Chem. Phys.* **57** (1984) 59

Multi-mode molecular dynamics beyond the Born-Oppenheimer approximation

[8] T. Pacher, L.S. Cederbaum and H. Köppel, *Adv. Chem. Phys.* **84** (1993) 293

Adiabatic and quasidiabatic states in a gauge theoretical framework

[9] H.-D. Meyer, *Phys. Rev. A* **34** (1986) 1797

Electron-molecule scattering treated with the use of separable approximations for the nonlocal part of the interaction: Static exchange calculations for e^{−} + H2 and e^{−} + N2

[10] H.-D. Meyer, *Phys. Rev. A* **40** (1989) 5605

Optical potentials for electron-molecule scattering: A comparative study on the N2 ^{2}PI_{g} resonance

[11] H. W. Domcke, C. Mündel and L.S. Cederbaum, *Comments At. Mol. Phys.* **20** (1987) 293

Collisions dynamics with non-local complex potentials;

H.J. Korsch, H. Kutz and H.-D. Meyer, *Theory. J. Phys. B* **20** (1987) L 433

Rotational rainbows in electron-molecule scattering;

S.V.K. Kumar, G. Ziegler, H.J. Korsch, K. Bergmann and H.-D. Meyer, * Phys. Rev. A* **44** (1991) 268

Inelastic transition in vibrationally excited Na2 induced by intermediate energy electron impact

[12] J. Schirmer, M. Braunstein and V. McKoy, *Phys. Rev. A* **41** (1990) 283

Molecular K-shell photoionization cross sections in the relaxed-core Hartree-Fock approximation

[13] K. Zähringer, H.-D. Meyer and L.S. Cederbaum, *Phys. Rev. A* **46** (1992) 5643

Angular resolved Auger rates of LiF and HF

[14] U. Manthe and H. Köppel, *J. Chem. Phys.* **93** (1990) 1658

Dynamics on potential energy surfaces with conical intersections: Adiabatic, intermediate and diabatic behavior;

U. Manthe, H. Köppel and L.S. Cederbaum, *J.Chem. Phys.* **95** (1992) 1708

Dissociation and predissociation on coupled potential energy surfaces: A three-dimensional wave packet dynamical study

[15] H.-D. Meyer, U. Manthe and L.S. Cederbaum, *Chem. Phys. Lett.* **165** (1990) 73

The multi-configurational time-dependent Hartree approach;

U. Manthe, H.-D. Meyer and L.S. Cederbaum, *J. Chem. Phys.* **97** (1992) 3199

Wave packet dynamics within the multi-configuration Hartree framework: General aspects and application to NOCl;

U. Manthe, H.-D. Meyer and L.S. Cederbaum, *J. Chem. Phys.* **97** (1992) 9062

Multi-configurational time-dependent Hartree study of complex dynamics: photodissociation of NO_{2}

[16] P. Schmelcher and L.S. Cederbaum, *Z. Phys. D* **24** (1992) 311

Regularity and chaos in the center of mass motion of the hydrogen atom in a magnetic field

[17] P. Schmelcher, L.S. Cederbaum and U. Kappes,

in: *Conceptual Trends in Quantum Chemistry* (Kluver, NY, 1993)

Molecules in magnetic fields: fundamental aspects

[18] Th. Zimmermann, L.S. Cederbaum, H.-D. Meyer and H. Köppel, *J. Phys. Chem.* **91** (1987) 4446

Statistical Properties of Energy Levels

[19] F. Fischer, H. Köppel und L.S. Cederbaum, *Z. Physik B* **74** (1989) 513

*Synth. Metals* **41-43** (1991) 3597

Multimode Peierls distortions

[20] M. Yu. Lavrentiev, H. Köppel and M. Böhm, *Chem. Phys.* **169** (1993) 85

Theoretical study of the multimode Peierls distortion in the polydecker sandwich compound [Ni(C3B2H5)]∈fty.

[21] H.-G. Weikert, L.S. Cederbaum, F. Tarantelli, A.I. Boldyrev, *Z. Phys. D: Atoms, Molecules and Clusters* **18** (1991) 299

On the existence of free doubly negative molecular ions

M.K. Scheller, L.S. Cederbaum, *J. Phys. B: At. Mol. Opt. Phys.* **25** (1992) 2257;

*J. Chem. Phys.* **99** (1993) 441

Stability of MX32− ions in the gas phase and when do ionic molecules have large ionization potentials.

[22] T. Sommerfeld, M.K. Scheller, L.S. Cederbaum, *Chem. Phys. Lett.* **209** (1993) 216

*J. Chem. Phys.* **98** (1994) 8914;

The structure of small doubly negative carbon clusters

M.K. Scheller, L.S. Cederbaum, *J. Chem. Phys.* **100** (1994) 8934, 8943;

*ibid.* **101** (1994) 3962

Construction principle for stable multiply−negative charged molecular systems. Part I. Doubly−negative charged systems

[23] U. Kappes and P. Schmelcher, *Physics Letters A* **210** (1996) 409

On the topology of adiabatic electronic potential energy surfaces in a strong magnetic field

[24] P. Schmelcher and L.S. Cederbaum,

in: *Atoms and Molecules in Intense Fields* (Springer Series): Structure and Bonding **86** (1996) 27

Two Interacting Charged Particles in Strong Static Fields: A Variety of Two-Body Phenomena

[25] P. L. S. Cederbaum and J. Zobeley, *Chem. Phys. Lett.* **307** (1999), 205

*Ultrafast charge migration by electron correlation*

[26] P. J. Breidbach and L. S. Cederbaum, *J. Chem. Phys. 118 (2003), 3983*

*Migration of holes: Formalism, mechanisms, and illustrative applications*

[27] P. A. I. Kuleff, J. Breidbach and L. S. Cederbaum, *J. Chem. Phys. 123 (2005), 044111*

*Multielectron wave−packet propagation: General theory and application*

[28] P. A. I. Kuleff, S. Lünnemann and L. S. Cederbaum, *J. Phys. Chem A 114 (2010), 8676*

*Ultrafast charge migration following valence ionization of 4−Methylphenol: Jumping over the aromatic ring*

[29] P. A. I. Kuleff and L. S. Cederbaum, *Chem Phys. 338 (2007), 320*

*Charge migration in different conformers of glycine: The role of nuclear geometry*

[30] P. A. I. Kuleff and L. S. Cederbaum, *Phys. Rev. Lett. 106 (2011), 053001*

*Radiation generated by the ultrafast migration of a positive charge following the ionization of a molecular system*

[31] P. A. I. Kuleff and L. S. Cederbaum, *J. Phys. B 47 (2014), 124002*

*Ultrafast correlation−driven electron dynamics*

[32] P. S. Lünnemann, A. I. Kuleff and L. S. Cederbaum, *Chem. Phys. Lett. 450 (2008), 232*

*Ultrafast charge migration in 2−phenylethyl−N,N−dimethylamine*

[33] G. J. Halász, Á. Vibók, M. Sindelka, N. Moiseyev and L. S. Cederbaum, *J. Phys. B ***44** (2011), 175102

Conical intersections induced by light: Berry phase and wave packet dynamics

[34] Ph. V. Demekhin and L.S. Cederbaum, *J. Chem. Phys.* **139** (2013) 154314

Light-induced conical intersections in polyatomic molecules: General theory, strategies of exploitation, and application

[35] G. J. Halász, Á. Vibók, H.-D. Meyer and L. S. Cederbaum, *J. Phys. Chem. A* **117** (2013) 8528

Effect of light-induced conical intersection on the photodissociation dynamics of the D2+ molecule

[36] G. J. Halász, Á. Vibók, M. Sindelka, L.S. Cederbaum and N. Moiseyev, *Chem. Phys.* **399** (2012) 146

The effect of light-induced conical intersections on the alignment of diatomic molecules

[37] L.S. Cederbaum, Y.-C. Chiang, Ph. V. Demekhin and N. Moiseyev, *Phys. Rev. Lett.* **106** (2011) 123001

Resonant Auger decay of molecules in intense x-ray laser fields: Light-induced strong nonadiabatic effects

[38] S. Feuerbacher, T. Sommerfeld and L.S. Cederbaum, *J. Chem. Phys.* **120** (2004) 3201

Intersections of potential energy surfaces of short-lived states: The complex analogue of conical intersection