准经典轨线法研究F＋HBr反应

利用准经典轨线方法在最新构造的扩展Lond-Eyring-Polanyi-Sato势能面上对放热反应F＋HBr→HF＋Br进行了动力学计算。在碰撞能为0．01-0．5eV的范围内，计算了反应几率、反应物HBr分子的转动激发对反应几率的影响、积分散射截面和产物HF分子的角度分布。在同样碰撞能范围内，碰撞能对产物HF转动取向参数的影响也得到了研究。最后结合F＋HBr反应体系的质量组合效应和势能面的性质对计算结果进行了讨论，给出了合理的动力学解释。

Quasi-Classical Trajectory Study of F+HBr Reaction

Reaction dynamics of exothermic reaction F ＋ HBr→HF ＋ Br is studied on the latest extended Lond- Eyring-Polanyi-Sato （LEPS） potential energy surface by using quasi-classical trajectory method. In the collision energy range from 0.01 eV to 0.5 eV,the reaction probability,the influence of rotational excitation of the reagent HBr on probability, the integral cross section and the rotational of the product HF are calculated. The effect of collision energy on the product HF rotational alignment is also studied in the same collision energy range. The calculated results are discussed in relation to the mass combination effection and the PES＇ s features of the reaction F ＋ HBr and a reasonable dynamical interpretation is given for the calculated results.