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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (2): 215-220. 上一篇    下一篇

研究论文

PuCO体系的分子反应动力学研究

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(610064)
  • 发布日期:2002-02-15

Study on molecular reaction dynamics for PuCO system

Li Quan;Wang Hongyan;Jiang Gang;Zhu Zhenghe   

  1. Sichuan Normal Univ, Dept Chem Eng.Chengdu(610066);Sichuan Univ, Dept of prevent med.Chengdu(610064)
  • Published:2002-02-15

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被引次数

21 | 2

基于多体项展式理论方法导出的PuCO分子基态(X^7A")的分析势能函数，用准经典的Monte-Carlo轨线法对Pu(^7Fg)+CO(0,0)和O(^3Pg)+PuC(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配合物分子，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=502.1kJ.mol^-^1时，σ几乎为零。O(^3Pg)与PuC(0,0)碰撞易发生生成Pu+CO的交换反应，该反应无阈能。

关键词: 分子动力学, 一氧化碳, 钚, 量子化学, 多体项展式, 势能, 轨线

Molecular reaction dynamics for the collision Pu(^7Fg)+ CO(x^1Σ, 0, 0) and O(^3Pg)+PuC(X^5Σ^-, 0, 0) have been studied based on the analytical potential energy function of PuCO(X^7A") by Monte-Carlo quasi-classical trajectory approach. The results for the collisio process indicate that the main channel is the complexing reaction with no threshold energy for the collision Pu(^7Fg)+CO(0, 0) and the exchange reaction O(^3Pg)+PuC(0, 0)→Pu(^7Fg)+CO(X^1Σ^+) with no threshold energy for the collision O(^3Pg)+PuC(0, 0). The reactive cross section will decrease with increase of relative kinetic energy.

Key words: MOLECULAR DYNAMICS, CARBON MONOXIDE, PLUTONIUM, QUANTUM CHEMISTRY, POTENTIAL ENERGY, TRAJECTORY

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