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Isotopic Effects on Stereodynamics for Ca+HCl, Ca+DCl, and Ca+TCl Reactions
Li-zhi Wang,Chuan-lu Yang*,Jing-juan Liang,Jing Xiao,Qing-gang Zhang
Author NameAffiliationE-mail
Li-zhi Wang College of Physics and Electronics, Shandong Normal University, Jinan 250014, ChinaSchool of Physics, Ludong University, Yantai 264025, China  
Chuan-lu Yang* School of Physics, Ludong University, Yantai 264025, China yangchuanlu@263.net 
Jing-juan Liang College of Physics and Electronics, Shandong Normal University, Jinan 250014, China  
Jing Xiao School of Physics, Ludong University, Yantai 264025, China  
Qing-gang Zhang College of Physics and Electronics, Shandong Normal University, Jinan 250014, China  
Abstract:
The vector correlations in Ca+HCl, Ca+DCl, and Ca+TCl reactions have been investigated by means of the quasi-classical trajectory calculations on PES constructed by means of multireference configuration interaction. The distributions of P(θr), P(Φr) and the PDDCSs of (2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), (2π/σ)(dσ21-/dωt) have been calculated based on the surface. The remarkable isotopic effects in the reactions are observed, and the mechanism which may be ascribed to different mass factors is discussed.
Key words:  Isotopic effect, Stereodynamics, Quasi-classical trajectory, Vector correlation
FundProject:
同位素对Ca+HCl,Ca+DCl,Ca+TCl反应立体动力学性质的影响
王立志,杨传路*,梁景娟,肖静,张庆刚
摘要:
基于准经典轨线方法和Verbockhaven等人通过多参考组态相互作用计算建立的势能面研究了Ca+HCl/Ca+DCl/Ca+TCl反应中的矢量相关效应. 计算和分析了 P(θr)和 P(Φr)以及(2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), (2π/σ)(dσ21-/dωt
关键词:  同位素效应,立体动力学,准经典轨线,矢量相关
DOI:10.1088/1674-0068/24/06/686-690
分类号: