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Indexed by:期刊论文

Date of Publication:2012-12-15

Journal:COMPUTATIONAL AND THEORETICAL CHEMISTRY

Included Journals:SCIE、Scopus

Volume:1002

Page Number:9-15

ISSN No.:2210-271X

Key Words:Quasi-classical trajectory; Stereo-dynamics; Reaction cross section

Abstract:Studies on the stereo-dynamical of the reaction S(D-1) + H-2 and its isotopic variants have been performed using quasi-classical trajectory (QCT) method on a globally smooth ab initio potential surface of the 1A' state which is produced by Ho et al. [11] at the collision energy of 0-22.0 kcal/mol. We present the reaction cross section as a function of collision energy, which show satisfactory agreement in the reaction cross section of Ho et al. [11]. Four polarization dependent generalized differential cross-sections (PDDCSs) have been calculated in the center-of-mass frame. Comparisons of the distributions P(0(r)), P(phi(r)) and P(0(r). phi(r)), which denotes respectively the distribution of angles between k and j', the distribution of dihedral angle denoting k-k-j' correlation and the angular distribution of product rotational vectors in the form of polar plots, are given for the isotopic variants and collision energies. (C) 2012 Elsevier B.V. All rights reserved.