Nonreactive scattering of the O+ + H2: A time dependent wave packet approach

Abstract

Time dependent wave packet calculations have been performed for the O+ + H-2 nonreactive scattering on the recent potential energy surface of Martinez et al. [J. Chem. Phys., 120, 4705, 2004]. Exact total reflection probabilities at the total angular momentum J = 0 and approximate ones for J > 0 have been calculated by using Centrifugal Sudden approximation. Integral cross sections over collision energy range of 0.08-0.7 eV were obtained. Time independent quantum calculations have also been performed for a comparison. Initial state-selected rate constants have been obtained by means of Capture model based on a simple and Uniform J-shifting techniques and they display an Arrhenius behavior. (c) 2012 Elsevier B.V. All rights reserved.