A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling.
نویسندگان
چکیده
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 ClO(2) and C(4)H(4)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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عنوان ژورنال:
- The Journal of chemical physics
دوره 125 15 شماره
صفحات -
تاریخ انتشار 2006