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Journal Articles

Vibronic coupling in the ground and excited states of the imidazole radical cation

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A. B. Trofimov, A. D. Skitnevskaya, E. K. Grigoricheva, E. V. Gromov, H. Köppel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174309 (2022)
https://doi.org/10.1063/5.0118148
Published: November 2022
View articletitled, Vibronic coupling in the ground and excited states of the imidazole radical cation
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Includes: Supplementary data
Journal Articles

Vibronic coupling in the ground and excited states of the pyridine radical cation

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A. B. Trofimov, A. D. Skitnevskaya, E. K. Grigoricheva, E. V. Gromov, H. Köppel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 164307 (2020)
https://doi.org/10.1063/5.0024446
Published: October 2020
View articletitled, Vibronic coupling in the ground and excited states of the pyridine radical cation
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Includes: Supplementary data
Journal Articles

An experimental and theoretical study of the photoelectron spectra of cis-dichloroethene: Valence shell vertical ionization and vibronic coupling in the low-lying cationic states

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A. B. Trofimov, I. Powis, R. C. Menzies, D. M. P. Holland, E. Antonsson, M. Patanen, C. Nicolas, C. Miron, A. D. Skitnevskaya, E. V. Gromov, H. Köppel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 074306 (2018)
https://doi.org/10.1063/1.5033425
Published: August 2018
View articletitled, An experimental and theoretical study of the photoelectron spectra of cis-dichloroethene: Valence shell vertical ionization and vibronic coupling in the low-lying cationic states
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Includes: Supplementary data
Journal Articles

Reaction surface approach to multimode vibronic coupling problems: General framework and application to furan

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E. V. Gromov, V. Sivaranjana Reddy, F. Gatti, H. Köppel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 234306 (2013)
https://doi.org/10.1063/1.4845215
Published: December 2013
View articletitled, Reaction surface approach to multimode vibronic coupling problems: General framework and application to furan
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Journal Articles

Ab initio quantum dynamical study of photoinduced ring opening in furan

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E. V. Gromov, C. Lévêque, F. Gatti, I. Burghardt, H. Köppel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 164305 (2011)
https://doi.org/10.1063/1.3653792
Published: October 2011
View articletitled, Ab initio quantum dynamical study of photoinduced ring opening in furan
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Journal Articles

Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole

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S. Faraji, M. Vazdar, V. Sivaranjana Reddy, M. Eckert-Maksic, H. Lischka, H. Köppel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 154310 (2011)
https://doi.org/10.1063/1.3651536
Published: October 2011
View articletitled, Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole
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Includes: Supplementary data
Journal Articles

Theoretical study of photoinduced ring-opening in furan

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E. V. Gromov, A. B. Trofimov, F. Gatti, H. Köppel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 133, 164309 (2010)
https://doi.org/10.1063/1.3493451
Published: October 2010
View articletitled, Theoretical study of photoinduced ring-opening in furan
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Includes: Supplementary data
Journal Articles

Ab initio potential energy surfaces and nonadiabatic interactions in the H + + N O collision system

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Saieswari Amaran, Sanjay Kumar, H. Köppel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 128, 124305 (2008)
https://doi.org/10.1063/1.2894308
Published: March 2008
View articletitled, Ab initio potential energy surfaces and nonadiabatic interactions in the H + + N O collision system
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Journal Articles

Remarkable impact of intermode couplings on multimode vibronic dynamics: the photoelectron spectrum of C H 3 F

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S. Mahapatra, V. Vallet, C. Woywod, H. Köppel, W. Domcke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 123, 231103 (2005)
https://doi.org/10.1063/1.2140739
Published: December 2005
View articletitled, Remarkable impact of intermode couplings on multimode vibronic dynamics: the photoelectron spectrum of C H 3 F
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Journal Articles

On the ( E ⊗ e ) -Jahn-Teller conical intersections in the 3 p ( E ′ ) and 3 d ( E ″ ) Rydberg electronic states of triatomic hydrogen

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B. Jayachander Rao, S. Mahapatra, H. Köppel, M. Jungen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 123, 134325 (2005)
https://doi.org/10.1063/1.2039747
Published: October 2005
View articletitled, On the ( E ⊗ e ) -Jahn-Teller conical intersections in the 3 p ( E ′ ) and 3 d ( E ″ ) Rydberg electronic states of triatomic hydrogen
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Journal Articles

Theoretical study of excitations in furan: Spectra and molecular dynamics

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E. V. Gromov, A. B. Trofimov, N. M. Vitkovskaya, H. Köppel, J. Schirmer, H.-D. Meyer, L. S. Cederbaum
Journal: The Journal of Chemical Physics
J. Chem. Phys. 121, 4585–4598 (2004)
https://doi.org/10.1063/1.1780160
Published: September 2004
View articletitled, Theoretical study of excitations in furan: Spectra and molecular dynamics
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Journal Articles

Theoretical study of the low-lying excited singlet states of furan

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E. V. Gromov, A. B. Trofimov, N. M. Vitkovskaya, J. Schirmer, H. Köppel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 119, 737–753 (2003)
https://doi.org/10.1063/1.1578051
Published: July 2003
View articletitled, Theoretical study of the low-lying excited singlet states of furan
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Journal Articles

Multistate vibronic interactions in the benzene radical cation. II. Quantum dynamical simulations

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H. Köppel, M. Döscher, I. Bâldea, H.-D. Meyer, P. G. Szalay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 117, 2657–2671 (2002)
https://doi.org/10.1063/1.1491398
Published: August 2002
View articletitled, Multistate vibronic interactions in the benzene radical cation. II. Quantum dynamical simulations
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Journal Articles

Construction scheme for regularized diabatic states

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H. Köppel, J. Gronki, S. Mahapatra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 115, 2377–2388 (2001)
https://doi.org/10.1063/1.1383986
Published: August 2001
View articletitled, Construction scheme for regularized diabatic states
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Journal Articles

Effects of quantum tunneling in mesoscopic commensurate systems

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I. Baldea, H. Köppel, L. S. Cederbaum
Journal: AIP Conference Proceedings
AIP Conf. Proc. 574, 249 (2001)
https://doi.org/10.1063/1.1386844
Published: June 2001
View articletitled, Effects of quantum tunneling in mesoscopic commensurate systems
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Journal Articles

Theoretical study of the Jahn–Teller effect in X̃  2 E  CH 3 O

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U. Höper, P. Botschwina, H. Köppel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 112, 4132–4142 (2000)
https://doi.org/10.1063/1.480998
Published: March 2000
View articletitled, Theoretical study of the Jahn–Teller effect in X̃  2 E  CH 3 O
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Journal Articles

Theoretical investigation of Jahn–Teller and pseudo-Jahn–Teller coupling effects on the photoelectron spectrum of allene

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S. Mahapatra, L. S. Cederbaum, H. Köppel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 111, 10452–10463 (1999)
https://doi.org/10.1063/1.480435
Published: December 1999
View articletitled, Theoretical investigation of Jahn–Teller and pseudo-Jahn–Teller coupling effects on the photoelectron spectrum of allene
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Journal Articles

Proposal and numerical test of a simple diabatization scheme

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A. Thiel, H. Köppel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 110, 9371–9383 (1999)
https://doi.org/10.1063/1.478902
Published: May 1999
View articletitled, Proposal and numerical test of a simple diabatization scheme
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Journal Articles

Impact of nonadiabatic coupling between the conically intersecting X̃  2 A 1 and Ã  2 B 2 states of NO 2 on the negative ion photoelectron spectra of NO 2 −

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S. Mahapatra, H. Köppel, L. S. Cederbaum
Journal: The Journal of Chemical Physics
J. Chem. Phys. 110, 5691–5701 (1999)
https://doi.org/10.1063/1.478467
Published: March 1999
View articletitled, Impact of nonadiabatic coupling between the conically intersecting X̃  2 A 1 and Ã  2 B 2 states of NO 2 on the negative ion photoelectron spectra of NO 2 −
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Journal Articles

Vibronic structure of the valence π-photoelectron bands in furan, pyrrole, and thiophene

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A. B. Trofimov, H. Köppel, J. Schirmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 109, 1025–1040 (1998)
https://doi.org/10.1063/1.476645
Published: July 1998
View articletitled, Vibronic structure of the valence π-photoelectron bands in furan, pyrrole, and thiophene
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