F＋HI反应中矢量关联的理论研究

依据最新构造的扩展LEPS势能面，利用准经典轨线方法对放热反应F＋HI→HF＋I在碰撞能分别为0．1、0．3和0．5eV的条件下，对反应物与产物的矢量相关进行了计算，得到了描述k-j’两矢量相关的P（0，）分布，描述k—k’-j’三矢量相关的P（φr）分布．碰撞能以及反应物分子转动激发对矢量相关的影响都得到了计算，结果显示产物角动量j’不仅取向，而且沿垂直于散射平面方向定向．产物角动量取向和定向都随着碰撞能的增加和反应物分子的转动激发的增强而有所变化．

Theoretical Study of the Vector Correlation of F+HI Reaction

The vector correlations between products and reagents for exothermic reaction F ＋ HI→HF ＋ I are studied using quasi-classical trajectory （QCT） method at three collision energies of 0.1,0.3 and 0.5 eV on the latest extended Lond-Eyring-Polanyi-Sato （LEPS） potential energy surface. The distribution of angle be- tween k and j＇, P（θr） and the distribution of dihedral angle P（φr） are calculated. Both the influence of the collision energy and the influence of the reagent rotation on the vector correlation are determined. The results indicate that the product rotational angular momentum j＇ is not only aligned,but also oriented along the direcperpendicular to the scattering plane. The alignment and orientation of the product rotational angular momentum vector j＇ depends moderately on the collision energy and the reagent rotation.