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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (11): 1881-1884. 上一篇    下一篇

研究论文

Pu（^7Fg）＋H2（X^1∑g^＋,0,0）的分子反应动力学

李权;卢红   

  1. 四川师范大学化学学院;四川师范大学生命科学学院
  • 发布日期:2003-11-15

Study on Molecular Reaction Dynamics for Pu(~7F_g) + H_2(X~1∑_g~+, 0,0)

Li Quan;Lu Hong   

  1. College of Chemistry, Sichuan Normal University;College of Life Science, Science, Sichuan Normal University
  • Published:2003-11-15

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基于PuH_2分子基态(X~7A_1)的分析势能函数，用准经典的Monte-Carlo轨线法 对Pu(~7Fg)+H_2(X~1∑_g~+，0，0)的分子反应动力学过程进行了计算。结果表明 ：Pu(~7F_g)与H_2(X~1∑_g~+，0，0)碰撞是弹性碰撞。

关键词: 钚, 氢, 反应动力学, 反应机理, 势能

One equilibrium structure and harmonic frequencies and force constant for the PuH2 molecule have been optimized using Gaussian 98 program with B3LYP method. Analytical potential energy function for PuFk system was derived using many-body expansion method. Molecular reaction dynamics for the collision Pu(~7F_g) + H_2(X~1Σ_g~+,0,0) have been studied basedon the analytical potential energy function of PuH_2(X~7A_1) by Monte-Carlo quasi-classical trajectory approach. The results for the collision process indicate that the main channel, is an elastic collision.

Key words: PLUTONIUM, HYDROGEN, REACTION KINETICS, REACTION MECHANISM, POTENTIAL ENERGY

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