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同位素效应对H+NH→N+H2反应的立体动力学性质的影响?
Influence of isotopic effect on the stereo dynamics of reaction H+NH→N+H2
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摘要: 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.135104314],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 (?r)、空间分布函数P (θr,?r).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.Abstract: 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 (?r), P (θr,?r) 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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