H(D)+LiF→H(D)F+Li反应的立体动力学理论研究（英文）

Theoretical Investigation on the Stereodynamics of Reactions H( D) + Li F→H( D) F + Li

采用准经典轨线方法,基于AP2势能面,我们系统研究了4.0 kcal/mol碰撞能条件下H+LiF→HF+Li和D+LiF→DF+Li反应的矢量相关性.我们获得了与产物矢量相关的三个产物极化分布函数P(θr),P(Φr)和P(θr,Φr).同时,我们研究并讨论了反应的两个极化微分反应截面.计算结果表明,HF和DF分子的转动角动量矢量j'对产物的转动极化具有很大的影响,反应的矢量相关性也较强的依赖于同位素效应.

Quasi-classical trajectory（ QCT） calculations were applied to study the vector correlations of H ＋ LiF →HF ＋ Li and D ＋ LiF →DF ＋ Li reactions on the Aguado-Paniagua2-potential energy surface（ AP2-PES） with collision energy at 4. 0 kcal / mol. Product angular distributions such as P（ θr）,P（ Φr） and P（Φθr,θr） were presented. Meanwhile,the polarization-dependent generalized differential cross sections（ PDDCSs） were also calculated. These stereodynamical results revealed positive effects on the polarization of rotational angular momentum j＇ of HF and DF product molecule. In addition,it also showed strong isotopic influences on the vector correlations of the title reactions.