Time-dependent quantum studies of the O(3P)+HCl(X 1Σ+) reaction

Abstract

Time-dependent quantum wave packet calculations are carried out for the O(3P)+HCl reaction using the Koizumi, Schatz, and Gordon (KSG) and the Ramachandran, Senekowitsch, and Wyatt (RSW) potentials for the total angular momentum J=0. A detailed study is performed on the KSG surface for which reaction probabilities for the formation of the OH product as a function of collision energies are reported for the v0=0,1 and j0⩽10 states of HCl. The present results are in good agreement with previous time-independent quantum treatments, and physical insights into the reaction dynamics based on an analysis of the calculated wave packet are explored, for example, mechanisms for the rotationally enhanced reaction probabilities that have been observed at both v0=0 and 1. The most profound effects are observed when HCl is initially in states with j0>5 or v0=1. A comparison of the results for v0=0, j0=0 with those obtained from the RSW surface indicates that the width of barrier and the topology of the potential play crucial roles in governing the dynamics of the O(3P)+HCl reaction.