A new semiclassical initial value method for Franck-Condon spectra

Journal article

A new semiclassical initial value method is derived for the calculation of bound-bound Franck-Condon spectra. The method combines the frozen Gaussian approximation of Herman and Kluk with the cellular dynamics algorithm of Heller, taking advantage of the best features of both approaches. In particular, it is immune to both the problems associated with chaotic trajectories that are encountered in the Herman-Kluk method and the problems associated with caustic singularities that can be encountered in the cellular dynamics method. Example applications to some model two- and three-dimensional bound state problems show that the new method is both accurate and efficient, and moreover that the effort that is required to calculate a bound-bound Franck-Condon spectrum semiclassically does not appear to increase significantly with the dimensionality of the problem.

Authors: Walton, A; Manolopoulos, D

• Publication status: Published
• Journal: MOLECULAR PHYSICS
• Volume: 87
• Issue: 4
• Pages: 961-978
• Publication date: 1996-03-01
• DOI: 10.1080/00268979600100651
• ISSN: 0026-8976