Semiclassical initial value representation for electronically nonadiabatic molecular dynamics

Xiong Sun, William H. Miller
1997 Journal of Chemical Physics  
The semiclassical initial value representation ͑SC-IVR͒, 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., multisurface͒ processes. The essential idea is a quantization of the classical electron-nuclear Hamiltonian of Meyer and Miller ͓J. Chem. Phys. 70, 3214 ͑1979͔͒ within the SC-IVR methodology. Application of the approach to a series of test problems
more » ... ested by Tully shows it to provide a good description of electronically nonadiabatic dynamics for a variety of situations.
doi:10.1063/1.473624 fatcat:dgsswj2flrhfrhn5yawtddqfj4