准经典轨迹法研究Ni(~3F_4)+H_2(X^1Σ_g^+)反应  

Quasi-classical Trajectory Research for Ni(~3F_4)+H_2(X^1Σ_g^+) Reaction

作　　者：冉鸣[1] 黄萍[1] 

机构地区：[1]四川师范大学化学与生命科学学院,四川成都610066

出　　处：《四川师范大学学报（自然科学版）》2003年第3期275-278,共4页Journal of Sichuan Normal University（Natural Science）

摘　　要：基于多体展式方法所导出的NiH2( X3Δg)解析势能函数,用准经典的Monte Carlo轨迹法对Ni(3F4)+H2(X1Σ+g,v=j=0)的分子反应动力学过程进行了计算.结果表明此反应的主产物为交换反应Ni(3F4)+H2(X1Σ+g,v=j=0)→NiH(X2Σ+,v′,j′)+H(2Sg)的NiH(X2Σ+,v′,j′),没有发现NiH2( X3Δg)络合物,从反应截面σr与相对平动能Et的关系发现该反应为有阈能反应,阈能值为33.87kJ mol.同时,由于Ni的质量比氢的大,发生的是直接碰撞,产物散射角分布是向前的.Molecular reaction dynamics for the collision Ni(3F4)+H2(X1Σ+g,v=j=0) has been studied based on the analysis of potential energy function for NiH2(3Δg) by using the MonteCarlo quasiclassical trajectory approach. The results for the collision process indicate that the main channel is exchange reaction Ni((3F4)+H2(X1Σ+g,v=j=0)→NiH(X1Σ+,v′,j′)+H(2Sg) with product NiH and without complex compound NiH2(3Δg) formed. The relation between reactive cross section σr and relative kinetic energy Et apparently shows that there is a threshold energy of 33.87 kJ/mol. Because the mass of nickel atom is much heavier than that of nydrogen atom, the reaction tends to direct collision, and then, the distribution of the product NiH is along the direction of the forward scattering.

关 键 词：NiH2 分子反应动力学 轨迹法 

分 类 号：O561.1[理学—原子与分子物理]