论文部分内容阅读
基于Poveda等计算得到的DMBE势能面,运用准经典轨线的方法研究了同位素取代和碰撞能对N(4S)+H2反应的立体动力学性质的影响.计算并讨论了两矢量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),微分反应截面和积分反应截面.研究了碰撞能从25kcal/mol到80kcal/mol变化对三个反应N+H2,N+D2和N+T2的影响.结果表明:分子间同位素和碰撞能均会对反应立体动力学性质产生一定的影响.
Based on the potential energy surface of DMBE calculated by Poveda et al., The influence of isotope substitution and collision energy on the three-dimensional dynamical properties of N (4S) + H2 reaction was studied by quasi-classical trajectory method. The correlation distribution of two vectors kj ’was calculated and discussed The correlation distribution function P (φr), the spatial distribution function P (θr, φr), the differential reaction cross section and the integral reaction cross section of the three vectors kk’-j are obtained.The effects of collision energy from 25kcal / mol to 80kcal / mol on the three reactions of N + H2, N + D2 and N + T2.The results show that intermolecular isotopes and collision energies all have some influence on the dynamics of the reaction.