QCT方法研究振转激发对H+HS反应的反应截面 和产物极化的影响
The effects of the reagent rotation and vibration excitation on the cross section and product polarization of the reaction H+HS : a quasi-classical trajectory study

基于Lv等人最新构建的高精度的最低三重态势能面 ，利用准经典轨线（QCT）方法计算了H+HS反应的两个反应通道提取反应和交换反应的动力学性质。主要研究了在反应物HS的碰撞能为0.1-2.0eV时，不同振转态（v = 0 - 3, j = 0 - 3）对积分反应截面和产物极化的影响。研究结果表明：在总角动量J = 0时，QCT方法计算出的动力学结果和吕等人的量子力学（QM）结果符合的很好。因此，对标题反应的动力学性质进行了进一步的研究。
The quasi-classical trajectory (QCT) calculation are carried out for both exchange and abstraction processes of the reaction H + HS on a newly constructed high-quality lowest triplet state potential energy surface ( ) of H2S. The integral cross section and the product polarization are investigated over the collision energy range of 0.1-2.0 eV for the reagent HS at the different vibrational and rotational states （v = 0 - 3, j = 0 ？C 3）。The QCT-calculated integral cross sections are in good agreement with the previous QM results at the total angular momentum J = 0 as a function of collision energy for the H + HS (v = 0, j = 0) reaction. The detailed study of the dynamics properties for the title reaction is presented.