Exact Trajectory Surface Hopping Procedure: Comparison with Exact Quantal Calculations.

摘要

The trajectory surface-hopping (TSH) method is a useful way to study chemical processes which take place on more than one potential energy surfaces (PES). Consider a system with two electronic states psi sub 1 and psi sub 2, which are eigen-functions of the electronic Hamiltonian with eigenvalues W sub 1 and W sub 2. In the TSH procedure the system begins on surface No. 1, and the nuclear motion follows a classical trajectory r(t) determined by the initial conditions and W sub 1. Keywords: Reprints. (KR)