碰撞能对S（1D）＋H2（v=0，j=0）→SH＋H反应立体动力学性质的影响

Effects of collision energy on stereodynamics for the reaction S（1D）＋H2（v=0,j=0）→SH＋H

利用1A’态的势能面[Ho et al．，J．Chem．Phys．116，4124（2002）]，采用准经典轨线方法研究了在不同碰撞能条件下，S（1D）＋Hz（v=0，j=0）→SH十H反应的立体动力学性质．通过计算得到了描述反应物速度矢量k与产物的转动角动量矢量j’这两个矢量相关的分布函数P（研）、描述反应物速度矢量k、产物速度矢量k’与产物的转动角动量矢量j’这三个矢量相关的二面角分布函数P（Фr）以及描述反应产物角动量极化的分布函数P（θr，Фr）．计算结果表明产物的转动角动量矢量j’在空间具有明显的定向和取向效应，并且产物的转动角动量具有强烈的极化．另外，计算结果还表明这些立体动力学性质对碰撞能非常敏感．

on a globally smooth ab initio potential energy surface （PES） of the 1A＇ Chem. Phys. 116, 4124 （2002）-], the steroedynamics of the title reaction have been state EHo studied in et al. , J. the condi tion of different collision energy using the quasi-classical trajectory （QCT） method. The vector properties including distributions of angle between k and j＇ P（θr） and the dihedral angle distribution P（Фr） characterizing the k-k＇-j＇ correlation of the product SH are presented. The distributions of the P（θr） and P（Фr） show that the product rotational angular momentum vector j＇ is aligned along the direction perpendicular to the relative velocity R, and has strong polarization effect. Furthermore, the results also indicate that the characters of the stereodynamics are sensitively affected by the collision energy.