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Theoretical Study on Stereodynamics of Reactions of N(2D)+H2→NH+H and N(2D)+D2→ND+D
Xian-fang Yue*,Jie Cheng,Hai-ran Feng,Hong Li,Emilia L. Wu
Author NameAffiliationE-mail
Xian-fang Yue* Department of Physics and Information Engineering, Ji'ning University, Qufu 273155, ChinaDepartment of Chemical Engineering and Materials Science, University of Minnesota, 421Washington Avenue SE, Minneapolis, MN 55455, USA xfyuejnu@gmail.com 
Jie Cheng Department of Physics and Information Engineering, Ji'ning University, Qufu 273155, China xfyuejnu@gmail.com 
Hai-ran Feng Department of Physics and Information Engineering, Ji'ning University, Qufu 273155, China xfyuejnu@gmail.com 
Hong Li Department of Physics and Information Engineering, Ji'ning University, Qufu 273155, China xfyuejnu@gmail.com 
Emilia L. Wu Department of Chemical Engineering and Materials Science, University of Minnesota, 421Washington Avenue SE, Minneapolis, MN 55455, USA xfyuejnu@gmail.com 
Abstract:
The vector correlations between products and reagents for the title reactions have been calculated by the quasi-classical trajectory method at a collision energy of 21.32 kJ/mol on an accurate potential energy surface of Ho et al. (J. Chem. Phys. 119, 3063 (2003)). The peaks of the product angular distribution are found to be in both backward and forward directions for the two title reactions. The product rotational angular momentum is not only aligned, but also oriented along the negative direction of y-axis. These theoretical results are in good agreement with recent experimental findings for the two title reactions. The isotopic effect is also revealed and primarily attributed to the difference of the mass factor in the two title reactions.
Key words:  Stereodynamics, Quasi-classical trajectory method, Vector correlation, Polarization-dependent differential cross-section, Isotopic effect
FundProject:
反应N(2D)+H2→NH+H和N(2D)+D2→ND+D的立体动力学理论研究.
岳现房*,程杰,冯海冉,李宏,Emilia L. Wu
摘要:
基于Ho等人的精确势能面(J. Chem. Phys. 119, 3063(2003))研究,运用准经典轨线方法计算了21.3 kJ/mol碰撞能下反应N(2D)+H2→NH+H和N(2D)+D2→ND+D的产物与反应物之间的矢量相关.发现两个反应的产物角分布都是前向和后向呈现峰值分布,产物的转动角动量矢量j′不仅是取向的,而且是在y轴负方向上定向的.两个反应显示出的同位素效应主要归因于同位素质量的差别.
关键词:  立体动力学,准经典轨线方法,矢量相关,极化微分反应截面,同位素效应
DOI:10.1088/1674-0068/23/04/381-386
分类号: