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论文类型：期刊论文

发表时间：2012-12-15

发表刊物：COMPUTATIONAL AND THEORETICAL CHEMISTRY

收录刊物：SCIE、Scopus

卷号：1002

页面范围：9-15

ISSN号：2210-271X

关键字：Quasi-classical trajectory; Stereo-dynamics; Reaction cross section

摘要：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.