Time-dependent quantum study of the kinetics of the O(1D)+HBr reaction

Abstract

Time-dependent wave packet calculations have been performed for the O(D-1) + HBr -> BrO + H and O(D-1) + HBr -> OH + Br reactions. The state-to-state and state-to-all reaction probabilities for total angular momentum J = 0 have been calculated. The probabilities for J > 0 have been estimated from the J = 0 results by using J-shifting approximation based on a capture model. Then, the integral cross-sections and thermal rate constants have been calculated. The calculations show that the initial state-selected reaction probabilities are dominated by resonance structures. The reaction cross-section also manifests resonances and is a decreasing function of the translational energy and the thermal rate constants are not sensitive to the temperature. (c) 2006 Elsevier B.V. All rights reserved.