准经典轨线方法研究Li+HH(v=0～5,j=0)→LiH+H反应

Quasi-classical Trajectory Study of the Reaction Li+HH(v=0～5)→LiH+H

采用了准经典轨线方法并基于Prudente等人发表的LiHH体系的势能面计算了Li+HH→LiH+H反应在不同碰撞能和不同振动激发下的反应几率和反应截面.计算结果显示,对于该反应的反应截面和反应几率的提升,提高振动激发相比增加碰撞能更为有效,该结论与前人计算结果相符.

Quasi-classical trajectory method is applied to study the reaction Li+HH(v=0-5)——>Li+HH based on the potential energy reported by Prudente et al.Reaction cross-section and reaction probability are calculated as the function of collision energy,and different vibrational excitation states of the reagent HH are involved.Our calculation result shows that high vibrational excitation will enhance the increasing of the reaction cross-section and reaction probability,but in contrast the collision energy inefficiently induces the reaction.