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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c=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(r)、三矢量k-k′-j′相关分布函数(?r)、空间分布函数(r,?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.
Based on the potential energy surface given by Zhai Hongsheng and Han Keli [Zhai HS, Han KL 2011 J. Chem. Phys. 135 104314], the theory of the stereodynamic properties of H + NH and its isotopic substitution reactions The polarization differential reaction cross sections of the reaction at c = 8 and 16 kcal / mol are calculated and discussed respectively, the correlation distribution function (r) of two vectors kj ’, the correlation distribution function of three vectors kk’-j ), The spatial distribution function (r,? R). The results show that the isotope effect on the three-dimensional kinetic properties of H + NH reaction is obvious for the above two collision energies due to the different mass factors in the isotopic substitution reaction.