原子与分子物理学报
原子與分子物理學報
원자여분자물이학보
CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
2015年
2期
253-258
,共6页
立体动力学%准经典轨线%产物转动取向
立體動力學%準經典軌線%產物轉動取嚮
입체동역학%준경전궤선%산물전동취향
Stereodynamic%Quasi-classical trajectory%Product rotational alignment
采用准经典轨线（QCT）方法计算了O（1D）+HBr→OH+Br反应体系的立体动力学反应．基于由Peterson（J．Chem．Phys．113（2000）4598）等人开发的基态势能面上，计算了反应的矢量相关性质，极角pθr及方位角pφr以及空间角pθr，φr．此外我们还计算了极化微分反应截面（PDDCSs）的分布各矢量性质随各振动量子数变量的变化．结果表明反应受反应物振动量子数影响较大．
採用準經典軌線（QCT）方法計算瞭O（1D）+HBr→OH+Br反應體繫的立體動力學反應．基于由Peterson（J．Chem．Phys．113（2000）4598）等人開髮的基態勢能麵上，計算瞭反應的矢量相關性質，極角pθr及方位角pφr以及空間角pθr，φr．此外我們還計算瞭極化微分反應截麵（PDDCSs）的分佈各矢量性質隨各振動量子數變量的變化．結果錶明反應受反應物振動量子數影響較大．
채용준경전궤선（QCT）방법계산료O（1D）+HBr→OH+Br반응체계적입체동역학반응．기우유Peterson（J．Chem．Phys．113（2000）4598）등인개발적기태세능면상，계산료반응적시량상관성질，겁각pθr급방위각pφr이급공간각pθr，φr．차외아문환계산료겁화미분반응절면（PDDCSs）적분포각시량성질수각진동양자수변량적변화．결과표명반응수반응물진동양자수영향교대．
The stereodynamics of the reaction O( 1 D) +HBr→OH +Br have been calculated by means of the quasi-classical trajectory ( QCT) method on the ground potential energy surface constructed by Peterson et al . (113 (2000) 4598).The product distributions of the angle between k and j′, P θr , and the dihedral angle P φr are presented .Moreover , we have also investigated the reagent vibrational excitation effect on the polari-zation-dependent generalized differential cross sections ( PDDCS) , in the center-of-mass frame .The results indicate that the reaction is sensitive to the reagent vibrational quantum numbers .
