A. Donoso et Cc. Martens, SIMULATION OF COHERENT NONADIABATIC DYNAMICS USING CLASSICAL TRAJECTORIES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(23), 1998, pp. 4291-4300
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.