基于从头计算势能面的H + HS反应的理论研究
Theoretical Study of the Reaction H + HS Based on the Ab initio Potential Energy Surface
DOI: 10.12677/APP.2019.91004, PDF,   
作者: 王玉良*, 顾殿雨, 李 慧, 王 坤：海军航空大学，航空基础学院，山东 烟台
关键词: 准经典轨线；立体动力学；矢量相关； Quasi-Classical Trajectory； Stereodynamics； Vector Cor-relations
摘要: 利用准经典轨线方法计算了基于最新三重态势能面H + HS→S + H2反应的动力学性质。反应几率和反应截面与含时波包方法计算的结果吻合的非常好。计算结果表明在低能区碰撞能效的提高了反应的活性，而在高能区碰撞能则抑制了该反应的进行。另外，反应产物H2分子主要向前和向侧边散射，碰撞能对散射强度和方向影响较大。
Abstract: Quasi-classical trajectory (QCT) method has been used to calculate the dynamics of the reaction H + HS→S + H2 on the newly developed potential energy surface of lowest triplet state. The agreement of reaction probability and integral cross section between QCT and time-dependent wave packet (TDWP) calculations are fairly good. The results suggested that the collision energy enhances the reactivity in the low collision energy range, whereas inhibits the reaction at relatively high energies. In addition, the product molecules H2 are mainly scattered forwards and sideways, and the scattering intensity and direction are sensitive to the collision energy.
文章引用：王玉良, 顾殿雨, 李慧, 王坤. 基于从头计算势能面的H + HS反应的理论研究[J]. 应用物理, 2019, 9(1): 23-29. https://doi.org/10.12677/APP.2019.91004

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