A theoretical study of the stereodynamics on the abstraction reactions H/D+HS/DS

doi:10.1088/1674-1056/22/6/068203

Abstract The quasi-classical trajectory (QCT) method is employed to calculate the stereodynamics of the abstraction reactions H/D + HS/DS based on an accurate potential energy surface [Lü S J, Zhang P Y, Han K L and He G Z 2012 J. Chem. Phys. 136 094308]. The reaction cross sections of the title reaction are computed, and the vector correlations for different collision energies and different initial vibrational states are presented. The influences of the collision energy and reagent vibration on the product polarization are studied, and the product polarizations of the title reactions are found to be distinctly different, which arises from the different mass factors, collision energies, and reagent vibrational states.

Keywords: quasi-classical trajectory stereodynamics reaction cross section vector correlation

Received: 10 October 2012
Revised: 11 December 2012
Accepted manuscript online:

PACS:	82.30.Cf	(Atom and radical reactions; chain reactions; molecule-molecule reactions)
	82.20.Tr	(Kinetic isotope effects including muonium)
	82.20.Fd	(Collision theories; trajectory models)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11274095), the Natural Science Foundation of Henan Province, China (Grant No. 122300410109), the Natural Science Foundation of the Education Bureau of Henan Province, China (Grant No. 13A140550), the Foundation for University Yong Core Instructors of Henan Province, China (Grant No. 2009GGJS-044), and the Cultivating Fund of Henan Normal University, China (Grant No. 2010PL02).

Corresponding Authors: Xu Guo-Liang
E-mail: xugliang@htu.cn

Cite this article:

Xu Guo-Liang (徐国亮), Liu Pei (刘培), Liu Yan-Lei (刘彦磊), Liu Yu-Fang (刘玉芳), Yuan Wei (袁伟), Zhang Xian-Zhou (张现周) A theoretical study of the stereodynamics on the abstraction reactions H/D+HS/DS 2013 Chin. Phys. B 22 068203

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A theoretical study of the stereodynamics on the abstraction reactions H/D+HS/DS

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