Semiclassical initial value representation for electronically nonadiabatic molecular dynamics
نویسندگان
چکیده
The semiclassical initial value representation ~SC-IVR!, which has recently seen a great deal of interest for treating nuclear dynamics on a single potential energy surface, is generalized to be able to describe electronically nonadiabatic ~i.e., multisurface! processes. The essential idea is a quantization of the classical electron-nuclear Hamiltonian of Meyer and Miller @J. Chem. Phys. 70, 3214 ~1979!# within the SC-IVR methodology. Application of the approach to a series of test problems suggested by Tully shows it to provide a good description of electronically nonadiabatic dynamics for a variety of situations. © 1997 American Institute of Physics. @S0021-9606~97!00415-7#
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