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基于翟红生和韩克利给出的势能面Zhai H S, Han K L 2011 J. Chem. Phys. 135 104314, 运用准经典轨线方法对H+NH及其同位素取代反应的立体动力学性质进行了理论研究. 分别计算并讨论了碰撞能Ec=8和16 kcal/mol时反应的极化微分反应截面、两矢量k-j'相关分布函数P(θr)、 三矢量 k- k'- j'相关分布函数P(φr)、空间分布函数P(θr, φr). 结果表明, 对于上述的两个碰撞能, 由于同位素取代反应中质量因子的不同, 同位素效应对H+NH反应的立体动力学性质的影响很明显.The stereodynamics of the H+NH reaction and its isotopic variants are investigated by the quasi-classical trajectory method at the collision energies of 8 kcal/mol and 16 kcal/mol based on the ground state potential energy surface of NH2 reported by Zhai and Han Zhai H S, Han K L 2011 J. Chem. Phys. 135 104314. Vector correlations of k- j' and k- k'- j', such as angular distributions of P(θr), P(φr), P(θr, φr) and the distributions of the polarization-dependent differential cross-sections are discussed in detail. The results indicate that for the two collision energies, the isotopic effect on sterodynamic property of H+NH reaction is apparent which could be attributed to the difference in mass factor in isotopy-susbstituting reaction.
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Keywords:
- quasi-classical trajectory method /
- stereodynamics /
- vector correlations /
- isotopic effect







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