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Título:
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A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
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Autor/a:
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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 |
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Fecha de creación:
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15-02-2011 |
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Materia(s):
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-Compostos clorats
-Dinàmica molecular
-Ionització
-Simulació per ordinador
-Chlorine compounds
-Computer simulation
-Ionization
-Molecular dynamics |
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Derechos:
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Tots els drets reservats |
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Tipo de documento:
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Artículo |
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Editor:
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American Institute of Physics
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