Semiclassical nonadiabatic dynamics of NaFH with quantum trajectories

The semiclassical quantum trajectory method is applied to a large-gap (similar to 1 eV) nonadiabatic system, NaFH van der Waals complex treated in two dimensions. Single surface quantum effects on the FH fragment including the quasibound state decay are described using the approximate quantum potential method. Trajectory dynamics unfolds on a superposition of the electronic potential energy surfaces weighted by the surface populations. Transfer of wavefunctions between the surfaces is described by means of the population amplitude prefactors. Approximate quantum trajectory dynamics gives qualitative agreement with exact results which improves in the semiclassical regime of reduced coupling strength. (C) 2007 Elsevier B.V. All rights reserved.