Title:
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A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
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Author:
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Luis Luis, Josep Maria; Kirtman, Bernard; Christiansen, Ove
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Abstract:
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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 |
Publication date:
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2011-02-15 |
Subject(s):
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-Compostos clorats -Dinàmica molecular -Ionització -Simulació per ordinador -Chlorine compounds -Computer simulation -Ionization -Molecular dynamics |
Rights:
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Tots els drets reservats |
Document type:
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Article |
Published by:
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American Institute of Physics
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