Two-dimensional reactive scattering with transmitted quantum trajectories

Abstract

A simple and easy-to-implement method is presented for the study of time-dependent reaction dynamics by propagating an ensemble of transmitted quantum trajectories. During the trajectory evolution, reflected trajectories are gradually removed and all the remaining trajectories represent the transmitted subensemble. The removal process of reflected trajectories avoids numerical instabilities arising from node formation in the reactant region, and allows stable long-time propagation of transmitted trajectories. This method is applied to a two-dimensional model chemical reaction. Excellent computational results are obtained for the time-dependent reaction probabilities evaluated by the time integration of the probability flux.