摘要
在Peterson的高精度从头计算势能面上,运用准经典轨线方法讨论了反应物分子初始振动激发对O+HCl→OH+Cl反应的立体动力学性质的影响.反映两矢量k-j′相关的P(θr)函数的分布说明产物的转动角动量j′在垂直于反应物相对速度矢量k的方向上的排列取向程度随着初始反应物振动量子数的增加而增加;反映三矢量k-k′-j′相关的极角分布函数P(r)显示产物的转动角动量有比较弱的定向效应,且随着初始振动量子数的增加,这种弱的定向效应由沿Y轴负向变为沿Y轴正向.说明反应物分子的初始振动激发有利于增强产物分子的转动排列取向效应,但对产物分子P(r)分布的影响则不明显.
The stereodynamical properties of O ＋ HCl → OH ＋ Cl reaction are studied by using the quasi-classical trajectory （QCT） method on Peterson ab initio potential energy surface.The vibrational level and the rotational level of the reactant molecule are taken as v = 0—4 and j = 0 respectively.The calculation results show that the vibrational quantum number has a considerable influence on the distribution of the k-j′ vector correlation.The effects of vibrational quantum number on k-k′-j′ three-vector correlation and on generalized polarization dependent differential cross section are minor.The effect of initial vibrational excited state of reactant molecule on the rotational alignment of product molecule is stronger than that on the P（r） distribution of product molecule.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2010年第11期7808-7814,共7页
Acta Physica Sinica
基金
辽宁省高校科研计划(批准号:2009A099)
中央高校基本科研业务专项资金(批准号:2009JC09)
辽宁省博士科研启动基金(批准号:20061047)资助的课题~~
关键词
极化微分反应截面
矢量相关
立体动力学
准经典轨线方法
polarization dependent differential cross sections
vector correlation
stereodynamics
quasi-classical trajectory method
