A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
| Data(s) |
15/02/2011
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| Resumo |
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 |
| Identificador | |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics |
| Direitos |
Tots els drets reservats |
| Palavras-Chave | #Compostos clorats #Dinàmica molecular #Ionització #Simulació per ordinador #Chlorine compounds #Computer simulation #Ionization #Molecular dynamics |
| Tipo |
info:eu-repo/semantics/article |
