反应物振动量子数对O(~1D)+HBr→OH+Br立体动力学影响的研究

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p(θ)r及方位角pφ()r以及空间角pθr,φ()r.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.

Influence of reagen vibration on the stereodynamics of the O+BrH->Oh+Br reaction

The stereodynamics of the reaction 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', , and the dihedral angle are presented. Moreover, we have also investigated the reagent vibrational excitation effect on the two polarization-dependent generalized differential cross sections, PDDCS00 and PDDCS20, in the center-of-mass frame. The results indicate that the reaction is sensitive to the reagent vibrational quantum numbers.