Isotope effect of the stereodynamics in the reactions F+HCl→HF+Cl and F+DCl→DF+Cl  

作　　者：YIN ShuHui GUO MingXing LI Lei LI XiangPing ZHANG YingHui 

机构地区：[1]Department of Physics, Dalian Maritime University, Dalian 116026, China [2]Environmental Science and Engineering College, Dalian Maritime University, Dalian 116026, China

出　　处：《Chinese Science Bulletin》2010年第34期3868-3874,共7页

基　　金：supported by the Youth Science Foundation of the Maritime University of China(022261);the Fundamental Research Funds for the Central Universities(2009QN064)

摘　　要：Using a new ground-state ab initio potential energy surface reported by Deskevich et al.,the product polarizations in the reactions F+HCl→HF+Cl and F+DCl→DF+Cl were studied by employing the quasi-classical trajectory method.At a collision energy of 10 kcal/mol,the four generalized polarization-dependent differential cross-sections(2π/σ)(dσ00/dωt),(2π/σ)(dσ20/dωt),(2π/σ)(dσ22+/dωt)and(2π/σ)(dσ21-/dωt)were calculated in the center-of-mass frame.The distribution of the angle between k and j',P(θr),the distribution of the dihedral angle denoting the k-k'-j' correlation,P(φr),and the angular distribution of the product rotational vectors in the form of polar plots P(θr,φr)were also calculated.The evident influence of isotope substitution on the product polarization is revealed.This effect may result from the different mass factors of the two reactions.Using a new ground-state ab initio potential energy surface reported by Deskevich et al., the product polarizations in the reactions F＋HCl→ HF＋Cl and F＋DCl →DF＋Cl were studied by employing the quasi-classical trajectory method. At a collision energy of 10 kcal/mol, the four generalized polarization-dependent differential cross-sections （2π/σ）（dσ00/dω）, （2π/σ）（dσ20/dω）, （2π/σ）（dσ22＋/dω） and （2π/σ）（dσ21_/dω1） were calculated in the center-of-mass frame. The distribution of the angle between k andj＇, P（θr）, the distribution of the dihedral angle denoting the k-k＇-j＇ correlation, P（φr）, and the angular distribution of the product rotational vectors in the form of polar plots P（θr, φr） were also calculated. The evident influence of isotope substitution on the product polarization is revealed. This effect may result from the different mass factors of the two reactions.

关 键 词：同位素效应 DCL 反应 盐酸 高频 氯 准经典轨迹法 替代产品 

分 类 号：O511[理学—低温物理] TP391.72[理学—物理]