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

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

中国物理B ›› 2013, Vol. 22 ›› Issue (6): 68203-068203.doi: 10.1088/1674-1056/22/6/068203

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

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

徐国亮, 刘培, 刘彦磊, 刘玉芳, 袁伟, 张现周

College of Physics & Electronic Engineering, Henan Normal University, Xinxiang 453007, China

收稿日期:2012-10-10 修回日期:2012-12-11 出版日期:2013-05-01 发布日期:2013-05-01
基金资助:
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).

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

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)

College of Physics & Electronic Engineering, Henan Normal University, Xinxiang 453007, China

Received:2012-10-10 Revised:2012-12-11 Online:2013-05-01 Published:2013-05-01
Contact: Xu Guo-Liang E-mail:xugliang@htu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: quasi-classical trajectory, stereodynamics, reaction cross section, vector correlation

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.

Key words: quasi-classical trajectory, stereodynamics, reaction cross section, vector correlation

中图分类号: (Atom and radical reactions; chain reactions; molecule-molecule reactions)

82.30.Cf

82.20.Tr (Kinetic isotope effects including muonium) 82.20.Fd (Collision theories; trajectory models)

徐国亮, 刘培, 刘彦磊, 刘玉芳, 袁伟, 张现周. A theoretical study of the stereodynamics on the abstraction reactions H/D+HS/DS[J]. 中国物理B, 2013, 22(6): 68203-068203.

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[J]. Chin. Phys. B, 2013, 22(6): 68203-068203.

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

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

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