TC Home >

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.

You may also

- view the complete, up-to-date list (more than 1000 entries, about 220 kB) or
- view a selection of your choice by using the search engine.

[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-Born-Oppenheimer-Effekte in Radikalkationen

[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 2PIg 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 NO2

[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


Latest Revision: 2020-10-09