Semiclassical theory in phase space for molecular processes. III. Electronically nonadiabatic transitions in multidimensional systems

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Abstract
A theory for electronically nonadiabatic transition in a multidimensional system is presented in the scheme of phase space quantum theory. The previously proposed phase space distribution function called DCF (dynamical characteristic function) is generalized to this case and coupled equations of motion are derived for this new DCF. Semiclassical approximation to these equations is analyzed, and the physical picture is clarified for the propagation of the semiclassical DCF based on wave packets. A sudden approximation applied to a series expansion of solution is shown to produce a multidimensional generalization of the first order Magnus approximation for nonadiabatic transition amplitude. It is also suggested to incorporate the more sophisticated formulas into the propagation of the semiclassical DCF.

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