Entangled Trajectory Molecular Dynamics Theory for the Collinear $H+H_2$ Reaction

Abstract

The recently formulated entangled trajectory molecular dynamics (ETMD) theory is applied to the collinear hydrogen exchange reaction. The reaction probability is calculated for one- and two-dimensional of collinear $H+H_2$ model. It is found that although the results of ETMD are not in good agreement with quantum mechanics simulations, the numerical trend is consistent with each other.