Isotopic Effects on Stereodynamics for Ca plus HCl, Ca plus DCl, and Ca plus TCl Reactions

被引：7
作者：
Wang, Li-zhi [1 ,2 ]
Yang, Chuan-lu [1 ]
Liang, Jing-juan [2 ]
Xiao, Jing [1 ]
Zhang, Qing-gang [2 ]
机构：
[1] Ludong Univ, Sch Phys, Yantai 264025, Peoples R China
[2] Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China
来源：
CHINESE JOURNAL OF CHEMICAL PHYSICS | 2011年 / 24卷 / 06期
基金：
高等学校博士学科点专项科研基金; 中国国家自然科学基金;
关键词：
Isotopic effect; Stereodynamics; Quasi-classical trajectory; Vector correlation; PRODUCT ROTATIONAL POLARIZATION; INITIATED BIMOLECULAR REACTIONS; POTENTIAL-ENERGY SURFACE; DIATOMICS-IN-MOLECULES; ALIGNMENT; ATOMS; STATE; A+BC;
D O I：
10.1088/1674-0068/24/06/686-690
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
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(theta(r)), P(phi(r)) and the PDDCSs of (2 pi/sigma)(d sigma(00)/d omega(t)), (2 pi/sigma)(d sigma(20)/d omega(t)), (2 pi/sigma)(d sigma(22+)/d omega(t)), (2 pi/sigma) (d sigma(21-)/d omega(t)) 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.
引用
收藏
页码：686 / 690
页数：5
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