Theoretical study of stereodynamics for the D'+ DS(v=0,j=0) → D'D + S abstraction reaction  

作　　者：郭雅慧 张凤昀 马红章 

机构地区：[1]College of Science,China University of Petroleum

出　　处：《Chinese Physics B》2013年第5期279-284,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant Nos. 41201336 and 41001250);the Fundamental Research Funds for the Central Universities of China (Grant No. 13CX02018A)

摘　　要：Quasiclassical trajectory （QCT） calculations have been performed for the abstraction reaction, Dt＋ DS（v = 0, j = 0） → D＇D ＋ S on a new LZHH potential energy surface （PES） of the adiabatic 3A＇＇ electronic state [Lü et al. 2012 J. Chem. Phys. 136 094308]. The collision energy effect on the integral cross section and product polarization are studied over a wide collision energy range from 0.1 to 2.0 eV. The cross sections calculated by the QCT procedure are in good accordance with previous quantum wave packet results. The three angular distribution functions, P（θr）, P（φr）, and P（θr,φr）, together with the four commonly used polarization-dependent differential cross sections （（2 π/σ） （ d σ00 / d ω1）, （2π/σ） （d σ20 / d ω1）, （2π/σ）（dσ22＋/dω1）, （2π/σ）（dσ21-/dω1）） are obtained to gain insight into the chemical stereodynamics of the title reaction. Influences of the collision energy on the product polarization are exhibited and discussed.Quasiclassical trajectory （QCT） calculations have been performed for the abstraction reaction, Dt＋ DS（v = 0, j = 0） → D＇D ＋ S on a new LZHH potential energy surface （PES） of the adiabatic 3A＇＇ electronic state [Lü et al. 2012 J. Chem. Phys. 136 094308]. The collision energy effect on the integral cross section and product polarization are studied over a wide collision energy range from 0.1 to 2.0 eV. The cross sections calculated by the QCT procedure are in good accordance with previous quantum wave packet results. The three angular distribution functions, P（θr）, P（φr）, and P（θr,φr）, together with the four commonly used polarization-dependent differential cross sections （（2 π/σ） （ d σ00 / d ω1）, （2π/σ） （d σ20 / d ω1）, （2π/σ）（dσ22＋/dω1）, （2π/σ）（dσ21-/dω1）） are obtained to gain insight into the chemical stereodynamics of the title reaction. Influences of the collision energy on the product polarization are exhibited and discussed.

关 键 词：quasi-classical trajectory integral cross section STEREODYNAMICS product polarization 

分 类 号：O561[理学—原子与分子物理] O641.121[理学—物理]