Vector correlations of the reaction O(1D) + H2 on the DK potential energy surface |
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Authors: | Ya-Min Li |
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Institution: | 1. Environmental Engineering and Chemical Department , Dalian Jiaotong University , Dalian 116023, China ymli@djtu.edu.cn |
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Abstract: | This paper reports on the angular momentum polarization of the products of the reaction O(1D2) + H2 via the quasiclassical trajectory (QCT) calculation on the DK (Dobbyn and Knowles) potential energy surface (PES). The four polarization-dependent differential cross-sections (PDDCS) (0, 0), (2, 0), (2, 2), (2, ?1) were calculated at different collision energies. The vector correlation between reagent velocity and product angular moment, the vector correlation between reagent, product velocity and product angular moment were studied. From the calculations, it can be obtained that the OH products are produced mainly in the plane of H–O–H plane. The changes of OH products angular momentum j ′ direction along with the increasing collision energies were ascribed to the existence of a new reaction mechanism. |
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Keywords: | chemical reaction dynamics stereodynamics product polarization |
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