Ca+CH_3I→CaI+CH_3反应的矢量相关研究(英文)  

Theoretical study of the stereodynamics of the reaction Ca+CH_3I→CaI+CH_3

作　　者：孙超[1] 刘文旺[1] 任廷琦[2] 杨传路[1] 王美山[1] 

机构地区：[1]鲁东大学物理与电子工程学院,烟台264025 [2]曲阜师范大学,曲阜273165

出　　处：《原子与分子物理学报》2008年第1期195-202,共8页Journal of Atomic and Molecular Physics

基　　金：山东省鲁东大学校科研基金(24030301)

摘　　要：本文采用准经典轨线方法,在LEPS势基础上计算了Ca+CH3I→CaI+CH3在不同碰撞能下的矢量相关计算了质心系中四个广义极化微分反应截面(2π/σ)(dσ00/dωt),(2π/σ)(dσ20/dωt),(2π/σ)(dσ22+/dωt),(2π/σ)(dσ21-/dωt),k-j′两矢量相关的P(θr)分布、k-k′-j′三矢量相关的极角分布P(φr)以及用θr和φr表示的产物转动角动量的空间分布P(θr,φr).The vector correlations between products and reagents tor the reaction Ca ＋ CH3I→CaI ＋ CH3 are studied using quasiclassieal trajectory （QCT） method on extended London-Eyring-Polanyi-Sato potential energy surface （PES） at different collision energies. Four polarization dependent generalized differential cross-sections （2π/σ）（dσ00/dωt）,（2π/σ）（dσ20/dωt）,（2π/σ）（dσ22＋dωt） and （2π/σ）（dσ21/dωt） have been ;resented in the center of mass frame, respectively. The distribution of dihedral angle, p （φr）, the distribution of angle between k^→ and j^→, and the angular distribution of product rotational vectors in the forms of polar plots in and are calculated as well, the calculated results are in reasonably agreement with the experimental resuits.

关 键 词：立体动力学 准经典规线理论 矢量相关 

分 类 号：O561.5[理学—原子与分子物理]