Product rotational polarization:: Stereodynamics of the reaction Cl(2P3/2)+CD4(v=0,j=0)→DCl(v'=0,j′=1)+CD3

被引:43
|
作者
Zhang, L
Chen, MD
Wang, ML
Han, KL [1 ]
机构
[1] Chinese Acad Sci, Dalian Inst Chem Phys, Computat Ctr Chem, Dalian 116023, Peoples R China
[2] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
来源
JOURNAL OF CHEMICAL PHYSICS | 2000年 / 112卷 / 08期
关键词
D O I
10.1063/1.480523
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The angular momentum polarization of the products of the reaction Cl(P-2(3/2))+CD4(v=0,j=0)--> DCl(v'=0,j'=1)+CD3 is calculated via the quasiclassical trajectory method (QCT) based on extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES) at a collision energy of 0.28 eV (6.46 kcal/mol). In the stationary target frame (STF), the rotational alignment factor A(0)((2)stf) has been calculated. In the meantime, we also present four polarization dependent "generalized" differential cross sections (PDDCS) (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)), and (2 pi/sigma)(d sigma 21-/d omega(t)) in the center of mass frame. Furthermore, the distribution of dihedral angle P(phi(r)), the distribution of angle between k' and J', P(theta(tr)), and the angular distribution of product rotational vectors in the form of polar plots in theta(r) and phi(r) are calculated as well. The calculated results are in good agreement with the experimental data. (C) 2000 American Institute of Physics. [S0021-9606(00)00107-0].
引用
收藏
页码:3710 / 3716
页数:7
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