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A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

We have implemented our new procedure for computing Franck-Condon factors utilizing vibrational configuration interaction based on a vibrational self-consistent field reference. Both Duschinsky rotations and anharmonic three-mode coupling are taken into account. Simulations of the first ionization band of Cl O2 and C4 H4 O (furan) using up to quadruple excitations in treating anharmonicity are reported and analyzed. A developer version of the MIDASCPP code was employed to obtain the required anharmonic vibrational integrals and transition frequencies

© Journal of Chemical Physics, 2006, vol. 125, núm. 15

American Institute of Physics

Author: Luis Luis, Josep Maria
Kirtman, Bernard
Christiansen, Ove
Date: 2006
Abstract: We have implemented our new procedure for computing Franck-Condon factors utilizing vibrational configuration interaction based on a vibrational self-consistent field reference. Both Duschinsky rotations and anharmonic three-mode coupling are taken into account. Simulations of the first ionization band of Cl O2 and C4 H4 O (furan) using up to quadruple excitations in treating anharmonicity are reported and analyzed. A developer version of the MIDASCPP code was employed to obtain the required anharmonic vibrational integrals and transition frequencies
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Citation: Luis, J.M., Kirtman, B., i Christiansen, O. (2006). A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling. Journal of Chemical Physics, 125 (15), 154114. Recuperat 8 febrer 2011,a http://link.aip.org/link/JCPSA6/v125/i15/p154114/s1
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3229
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2360944
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2006, vol. 125, núm. 15
Rights: Tots els drets reservats
Subject: Compostos clorats
Dinàmica molecular
Ionització
Simulació per ordinador
Chlorine compounds
Computer simulation
Ionization
Molecular dynamics
Title: A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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