F+HD→DF+H在中等碰撞能量下的反应立体动力学研究  

Investigationon the stereodynamics of the F+HD→DF+H reaction at medium collision energy

作　　者：王晓驰 解廷献[2] WANG Xiao-Chi;XIE Ting-Xian(School of Mechanical Engineering,DalianJiaotong University,Dalian 116028,China;School of Science,Dalian Jiaotong University,Dalian 116028,China)

机构地区：[1]大连交通大学机械工程学院,大连116028 [2]大连交通大学理学院,大连116028

出　　处：《原子与分子物理学报》2020年第6期904-908,共5页Journal of Atomic and Molecular Physics

摘　　要：采用准经典轨线(QCT)方法计算了F+HD→DF+H反应体系的立体动力学.基于由Alexander等人开发的势能面(J.Chem.Phys.113(2000)11084),计算了该体系在碰撞能3.987Kcal/mol时的反应矢量相关性质,计算了极化微分反应截面(PDDCSs)随产物各振动量子数变量的变化.此外我们还计算了极角p(θ_r)、方位角p(φ_r),讨论了产物的矢量性质.计算结果验证了产物DF的前向散射性质,表明反应物转动量子数对该反应的矢量性有影响,同时本文也讨论了产物转动量子数j′的定向问题.The stereodynamics of the reaction F+HD→DF+H have been calculated by means of the quasi-classical trajectory(QCT)method on the ground potential energy surface constructed by Alexander et al.(J.Chem.Phys.113(2000)11084).The product distributions of the angle between k and j’,P(θ_r)are presented.Moreover,we have also investigated the product vibrational excitation effect on the polarization-dependent generalized differential cross sections(PDDCSs)in the center-of-mass frame.The results indicate that DF product shows forward scattering.The results reflect that the reagent rotational quantum numbers have impact on the vector properties of the title reaction.The product rotational alignment was also discussed.

关 键 词：立体动力学 准经典轨线 前向散射 

分 类 号：O561.5[理学—原子与分子物理]