Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5375434 | Chemical Physics | 2009 | 5 Pages |
Abstract
Calculations of the dynamics of the reactions O(1D) + H2 â OH + H, O(1D) + HD â OH + D, O(1D) + HD â OD + H and O(1D) + D2 â 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 1Aâ² potential energy surfaces (PES) by Dobbyn and Knowles. The distributions of the dihedral angle P(Ïr), the angle between k and jâ², 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.
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Authors
Yufang Liu, Yali Gao, Deheng Shi, Jinfeng Sun,