O(~3P)+HCl(v, j) →OH(v′, j′)+Cl 反应的准经典轨迹研究  

A Quasi-classical trajectory study of the O(()~3P)+HCl(v, j) →OH(v′, j′)+Cl reaction

作　　者：董书宝[1] 凤尔银[1] 黄武英[1] 崔执凤[1] 

机构地区：[1]安徽师范大学原子与分子物理研究所,芜湖241000

出　　处：《原子与分子物理学报》2005年第2期311-315,共5页Journal of Atomic and Molecular Physics

基　　金：安徽省原子与分子物理重点学科建设经费;安徽省高校自然科学基金(2003kj169)资助的课题。

摘　　要：基于MP2/6-31G(d,p)水平导出O(3P)+HCl体系的分析势能函数,用准经典的MonteCarlo轨迹方法对O(3P)+HCl(v,j)→OH(v′,j′)+Cl的分子反应动力学过程进行了研究。结果表明:对HCl(v=0,j=0,1,2)的碰撞能量以49 37kJ/mol为分界点,在49 37kJ/mol以前,反应在j=0,1,2间的截面分布差别不大;而在此碰撞能量之后三者明显不同。j=0这条曲线在碰撞能量大于44 35kJ/mol后的截面突然增加,几乎呈线性加大;当转动量子数j′在11之前截面分布出现了振荡行为。对HCl分别计算了v=2,j=1,6,9时在各转动量子数上的布居情况,并与Zhang等的实验观察值相比较,发现与之定性一致。Molecular reaction dynamics of O(()~3P)+HCl(v,j)→OH(v′,j′)+Cl has been studied based on the analytical potential energy function of the O(()~3P)+HCl system on the lever of MP2/6-31G(d,p) by using the Monte-Carlo quasi-classical trajectory method. It has indicated that there is a demarcation point of 49.37 kJ/mol for HCl(v=0,j=0,1,2). From 19.25 kJ/mol to 49.37 kJ/mol, the cross sections for j=0, 1, 2 only have a little differences while it has not a similar philosophy beyond the energy. The ones almost become a linear increment for j=0 after 44.35 kJ/mol and there exists an oscillatory behavior when rotational quantum number j′>11. For HCl(v=2,j=1,6,9), the distributions on rotational quantum numbers have been calculated, and the results are compared with experimental data obtained by Zhang and coworkers and they are found to be in qualitative agreement.

关 键 词：准经典轨迹法 反应截面 相对分布 振荡行为 

分 类 号：O643.12[理学—物理化学]