Resonances in He + H2+→HeH+ + H reaction in three-dimensions: Energy resolved total reaction probabilities by the time-dependent wave packet method

Abstract

Vib-rotational state-selected and energy resolved total reaction probabilities for the title reaction in three dimensions are calculated on the McLaughlin–Thompson–Joseph–Sathyamurthy potential energy surface, by the time-dependent wave packet (WP) method for the total angular momentum J=0. The probabilities as obtained by the time-energy mapping of the reactive flux of the WP across a dividing surface in the asymptotic product channel reveal a large number of narrow resonances, in agreement with the time-independent quantum mechanical results available in the literature. While initial vibrational excitation of H2+ is shown, in general, to enhance the reaction probability considerably, in agreement with the experimental observations, rotational excitation has only a marginal influence.