Semiclassical coupled wave packet study of the nonadiabatic collisions Ar+(<i>J</i>)+H2: Zero angular momentum case

Abstract

The title reaction is investigated for total angular momentum ℐ=0 using a semiclassical coupled wave packet method where the Smith–Whitten-type hyperspherical angles θ and φ are treated quantally, and the hyperspherical radius ρ is treated classically. The wave function is expanded over an electronic basis set which includes 28 states. The diabatic potential energy surfaces are determined by DIMZO calculations. Probabilities for reaction, charge transfer, collision induced dissociation, dissociative charge transfer, and fine structure transitions are obtained in the energy range 0.3 eV≤E≤30 eV. A comprehensive analysis of the reaction mechanisms is presented.