Theoretical study of stereodynamics for reaction O（3p）＋HCl  

作　　者：朱通 扈国栋 陈建中 刘新国 张庆刚 

机构地区：[1]College of Physics and Electronics,Shandong Normal University

出　　处：《Chinese Physics B》2010年第8期350-355,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.10474060 and 10504017);the Natural Science Foundation of Shandong Province,China(Grant No.2007A05)

摘　　要：The vector correlation between products and reagents for reaction O（3P）＋HCl→OH＋Cl is studied using a quasi- classical trajectory （QCT） method on the benchmark potential energy surface of the ground 3A″ state [Ramachandran and Peterson, J. Chem. Phys. 119 （2003） 9550]. The generalised differential cross section （2π/σ）（dσ00/dwt） is presented in the centre of mass frame. The distribution of dihedral angles, P（Фr）, and the distribution of angles between k and j′, P（θr）, are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration. product rotational polarization, vector correlations, differential cross sections, quasi- classical trajectoryThe vector correlation between products and reagents for reaction O（3P）＋HCl→OH＋Cl is studied using a quasi- classical trajectory （QCT） method on the benchmark potential energy surface of the ground 3A″ state [Ramachandran and Peterson, J. Chem. Phys. 119 （2003） 9550]. The generalised differential cross section （2π/σ）（dσ00/dwt） is presented in the centre of mass frame. The distribution of dihedral angles, P（Фr）, and the distribution of angles between k and j′, P（θr）, are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration. product rotational polarization, vector correlations, differential cross sections, quasi- classical trajectory

关 键 词：product rotational polarization vector correlations differential cross sections quasi-classical trajectory 

分 类 号：O561[理学—原子与分子物理]