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

作     者：徐国亮 刘培 刘彦磊 刘玉芳 袁伟 张现周 

作者机构：College of Physics & Electronic EngineeringHenan Normal University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2013年第22卷第6期

页      面：608-614页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0704[理学-天文学] 

基　　金：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) the Cultivating Fund of Henan Normal University,China (Grant No. 2010PL02) 

主　　题：quasi-classical trajectory stereodynamics reaction cross section vector correlation 

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 [Lti 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.