Theoretical studies of dynamics for the reactions H+HBr (v=0,1; j=0) and D+DBr (v=0,1; j=0)

摘要

Theoretical studies of the dynamics of the title reactions have been performed with quasi-classical trajectory (QCT) method on MB3 potential energy surface. The calculated quasi-classical reaction probabilities of two reaction channels of reaction H'. +. HBr for J=0, 10, 20, 30, 40 are in good agreement with quantum wave packet results over the collision energy range from 0.1 to 2.0. eV. The agreement between quasi-classical and quantum wave packet results is remarkably good for the integral cross section of the two reaction channels of reaction H'. +. HBr. The attack angle dependent reaction probabilities of the title reactions at J=0 have also been calculated. The distribution of the reaction probabilities was found to be strongly dependent on the attack angle. Besides, the integral cross sections of two channels of reaction D'. +. DBr are predicted in this work. Validity of the QCT calculation has been examined and proved in the comparison with the quantum wave packet calculation.