CAJ | 학술논문

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c1＋H：→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（θ，）分布、k—k’-J三矢量相关的P（声，）分布以及：茛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。
기우신적LEPS세능면，초시팽당능위12kcal／mol적조건하，용준경전궤선법연구료c1＋H：→HCl＋H적반응。이론계산료엄의겁화미분반응절면PDDCS、k-J량시량상관적P（θ，）분포、k—k’-J삼시량상관적P（성，）분포이급：간시산물전동각동량공간분포적p（θR，φR）。결과여유관실험화이론부합득흔호，재현료반응과정화생성물적분포특점。
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.