论文部分内容阅读
基于从头算的对称性为1A’的势能面,利用准经典轨线(QCT)方法在不同的碰撞能下研究了交换反应H+HS→HS+H的产物和反应物的矢量相关性质.在质心坐标系下分别计算了反应的描述k-j’矢量相关的P(θr)分布和描述k-k’-j’三者矢量相关的P(φr)分布.同时我们还计算了反应产物的四个极化微分截面.计算结果表明势阱和碰撞能对该反应产物的矢量相关具有重要影响.
Based on the ab initio potential energy surface of 1A ’, the quasi-classical trajectory (QCT) method was used to study the vector-dependent properties of the products and reactants of the exchange reaction H + HS → HS + H under different collision energies. P (θr) distribution of the correlation describing k-j ’vector and P (φr) distribution describing the three vectors of k-k’-j are respectively calculated under the centroid coordinate system.At the same time we also calculated the distribution of The results show that the potential well and the collision energy have an important influence on the vector correlation of the reaction product.