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Theoretical study of the stereodynamics of the reactions O(D) + H2, D2 and HD
Authors:Yufang Liu  Yali Gao  Deheng Shi  Jinfeng Sun
Institution:aDepartment of Physics, Henan Normal University, Xinxiang 453007, China
Abstract: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 1A′ potential energy surfaces (PES) by Dobbyn and Knowles. The distributions of the dihedral angle P(phir), the angle between k and j′, P(θr), 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.
Keywords:Quasi-classical trajectory  Potential energy surface  Alignment and orientation
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