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

Calculations of the dynamics of the reactions O(D-1) + H-2 -> OH + H, O(D-1) + HD -> OH + D, O(D-1) + HD -> OD + H and O(D-1) + D-2 -> 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 1A' potential energy surfaces (PES) by Dobbyn and Knowles. The distributions of the dihedral angle P(phi(r)), the angle between k and j', P(theta(r)), 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. (C) 2009 Published by Elsevier B.V.