The reagent vibrational excitation effect on the stereodynamics of the reaction O(1D) + HBr → OH + Br

摘要

Calculations on the dynamics of the reaction O (1D) + HBr → OH + Br are performed on the ab initio potential energy surfaces (PESs) of the ground state given by Peterson [Peterson K A J.Chem.Phys.113 4598 (2000)] using the quasiclassical trajectory (QCT) method.The product distribution of the dihedral angle,P (φr),and that of the angle between κ and j',P (θr),are presented in three dimensions.Moreover,we also investigate the reagent vibrational excitation effects on the two polarization-dependent generalized differential cross sections (PDDCS),PDDCS00 and PDDCS20,in the center-of-mass frame.The results indicate that the vector properties are sensitive to the reagent vibrational quantum number.