Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5373759 | Chemical Physics | 2014 | 6 Pages |
â¢The stereodynamics of the S(3P) + H2 â SH + H reaction are firstly studied employing Quasi-classical trajectory method.â¢The distribution functions DCS, P(θr),P(Ïr) and P(θr,Ïr) are presented.â¢The influences of collision energy on the stereodynamics of the title reaction are investigated in detail.â¢The title reaction is dominated by the direct reaction mechanism.
Quasi-classical trajectory calculations are firstly employed to study the stereodynamics of the title reaction on the lowest triplet state (3Aâ³) potential energy surface constructed by Lv et al. (2012) [10]. The calculated reaction probabilities and cross sections are in good agreement with the previous quantum mechanics results. The effects of collision energy on the vector properties including the k-kâ² distribution and product polarization are investigated for the v = 0 and j = 0 states of H2 at Ecol = 1.2, 1.4, 1.8 and 2.2 eV. The calculated results indicate that the collision energy plays an important role in the stereodynamics of the title reaction.
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