Li＋HF反应的准经典轨迹研究

A Quasiclassical Trajectory Study of the Li+HF Reaction

本文采用 J.N.Murrell 等提出的多体展开半经验位能函数,应用准经典轨迹方法,计算了在碰撞速度 g=1.75,2.50,3.25,4.00,4.75,5.50,6.25,7.00,7.75,8.50(×10-3α.u);转动态 J=0,2,4.6;振动态 v=0,1条件下,Li+HF 反应的反应几率和反应截面.结果表明,在相当广泛的反应条件范围内,反应是多道开放的,LiF 分子生成反应占有竞争优势。碰撞速度的变化对反应几率和截面的影响最为明显.在计算结果的基础上,对反应机理进行了初步的探讨。

Based on quasiclassical trajectory calculations on the potential energy surface published by Carter and Murrell,the dynamic properties of the Li+ HF reaction have been investigated.Calculated reaction cross section and reaction probabilities refer to collision veloeitles g=1.75,2.50,3.25,4.00, 4.75,5.50,6.25,7.00,7.75,8.50(×10~(-3)a.u.); rotational states J=0,2,4, 6 and vibrational states v=0, 1.the calculated results indicate that the Li+ HF reaction is open to several channels but the channel Li+HF→LiF+His predominant,and variations of the collision velocity have remarkable influence on the reaction probabilities and the reaction cross sections.On the basis of the calculated results,the reaction mechanisim has been discussid.