A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
| Data(s) |
2006
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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 |
| Formato |
application/pdf |
| Identificador |
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 0021-9606 (versió paper) 1089-7690 (versió electrònica) |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics |
| Relação |
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2360944 © Journal of Chemical Physics, 2006, vol. 125, núm. 15 Articles publicats (D-Q) |
| 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 |
