物理化学学报 >> 2002, Vol. 18 >> Issue (04): 302-306.doi: 10.3866/PKU.WHXB20020404

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Pu(7Fg)＋CO(X 1Σ＋，0，0)的分子反应动力学

李权;王红艳;蒋刚;朱正和   

  1. 四川师范大学化学系，成都　610066;四川大学原子与分子物理所，成都　610065
  • 收稿日期:2001-09-17 修回日期:2001-11-19 发布日期:2002-04-15
  • 通讯作者: 李权 E-mail:liquan8866@263.net

Molecular Reaction Dynamics for Pu(7Fg)＋CO(X 1Σ＋，0，0)

Li Quan;Wang Hong-Yan;Jiang Gang;Zhu Zheng-He   

  1. Department of Chemistry, Sichuan Normal University, Chengdu　610066; Institute of Atomic and Molecular Physics of
  • Received:2001-09-17 Revised:2001-11-19 Published:2002-04-15
  • Contact: Li Quan E-mail:liquan8866@263.net

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摘要： 基于PuCO分子基态()的分析势能函数， 用准经典的MonteCarlo轨线法对Pu(7Fg)＋CO(0，0)的分 子反应动力学过程进行了计算.结果表明, Pu(7Fg)与CO(0，0)碰撞易生成PuCO络合物分子，该反应是无阈能反应，反应截面σ随能量Et的升高而下降，当Et=502.1 kJ•mol－1时，σ几乎为零.

关键词: PuCO, 分子反应动力学, 轨线法

Abstract: Using Gaussian 98 program with B3LYP method, ground state equilibrium structure of PuCO was optimized and harmonic frequencies and force constant for the PuCO molecule have been calculated. Analytical potential energy function for PuCO system was derived using manybody expansion method. Molecular reaction dynamics for the collision Pu(7Fg)＋CO(X 1Σ＋,0,0) have been studied based on the analytical potential energy function of PuCO( 7A″) by MonteCarlo quasiclassical trajectory approach. The results for the collision process indicate that the main channel is the complex reaction with no threshold energy for the collision Pu(7Fg)＋CO(0,0). The reactive cross section decreases with increase of relative kinetic energy.

Key words: PuCO, Molecular reaction dynamic, Trajectory calculation method