Theoretical study of the stereodynamics of the reactions O(1D) + H2, D2 and HD

摘要

Calculations of the dynamics of the reactions O(1D) + H2→OH + H, O(1D) + HD→OH + D,O(1D) + HD→OD + H and O(1D) + D2→OD + D have been performed using the quasi-classical trajectory (QCT) method with symplectic integration. The theoretical calculations were carried out on the ground state 1A0 potential energy surfaces (PES) by Dobbyn and Knowles. The distributions of the dihedral angle P(/r ), the angle between k and j0, P(hr), and the product vibrational state are presented. The results show that the intermediate geometrical structures and lifetimes of the reactive collisions play a vital role in these reactions.