CAJ | 학술논문

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).
본문채용준경전궤선방법,재LEPS세기출상계산료Ca+CH3I→CaI+CH3재불동팽당능하적시량상관계산료질심계중사개엄의겁화미분반응절면(2π/σ)(dσ00/dωt),(2π/σ)(dσ20/dωt),(2π/σ)(dσ22+/dωt),(2π/σ)(dσ21-/dωt),k-j'량시량상관적P(θr)분포、k-k'-j'삼시량상관적겁각분포P(φr)이급용θr화φr표시적산물전동각동량적공간분포P(θr,φr).
The vector correlations between products and reagents for the reaction Ca+CH3I→CaI+CH3 are studied using quasiclassical 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 presented 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 results.