SIMULATION OF COHERENT NONADIABATIC DYNAMICS USING CLASSICAL TRAJECTORIES

In this paper, we describe a trajectory-based implementation of the se miclassical-limit Liouville equation approach to molecular dynamics on multiple electronic surfaces. The formalism is briefly reviewed, and a realization of the general theory in the context of a classical traj ectory-based molecular dynamics algorithm is described. The method is applied to a model problem consisting of one-dimensional motion on two coupled electronic surfaces, and the results are compared with couple d-state wave packet calculations. Excellent agreement is obtained, eve n for the detailed phase space structure of the nonclassical electroni c coherences, demonstrating that electronic coherent effects can be in cluded naturally in generalized classical molecular dynamics simulatio ns.