Cl+H_2→HCl+H反应的矢量相关研究

The Vector Correlation Study of the Reaction Cl+H_2→HCl+H

基于新的LEPS势能面,初始碰撞能为12kcal/mol的条件下,用准经典轨线法研究了Cl+H2→HCl+H的反应。理论计算了广义极化微分反应截面PDDCS、k-j′两矢量相关的p(rθ)分布、k-k′-j′三矢量相关的p(φr)分布以及表示产物转动角动量空间分布的p(θr,φr)。结果与有关实验和理论符合得很好,再现了反应过程和生成物的分布特点。

The vector correlations between products and reagents for the reaction CI＋ H2→HCI＋ H are studied via the quasiclassical trajectory method based on extended London-Eyring-Polanyi-Sato （LEPS） potential energy surface at the collision energy of 12kcal/mol. The generalized polarization-dependent differential cross-sections （PDDCSs） have been presented in the center of mass frame. Furthermore, the correlated k - j＇ distribution of p （θr）, the correlated k - k - j distributions of dihedral angle p φr） and the product rotational angular momentum distribution p （θr Фr ） have been cal- culated as well. The calculations are in good agreement with experiment and theory. The process of the reaction and the character of the product distribution are well described.