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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

American Institute of Physics

Author: Luis Luis, Josep Maria
Kirtman, Bernard
Christiansen, Ove
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
Document access: http://hdl.handle.net/2072/101686
Language: eng
Publisher: American Institute of Physics
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: Recercat

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