引用本文:
李权, 王红艳, 蒋刚, 朱正和. Pu(7Fg)＋CO(X 1Σ＋，0，0)的分子反应动力学[J]. 物理化学学报,
2002, 18(04): 302-306.
doi:
10.3866/PKU.WHXB20020404
Citation: Li Quan, Wang Hong-Yan, Jiang Gang, Zhu Zheng-He. Molecular Reaction Dynamics for Pu(7Fg)＋CO(X 1Σ＋，0，0)[J]. Acta Physico-Chimica Sinica, 2002, 18(04): 302-306. doi: 10.3866/PKU.WHXB20020404
Citation: Li Quan, Wang Hong-Yan, Jiang Gang, Zhu Zheng-He. Molecular Reaction Dynamics for Pu(7Fg)＋CO(X 1Σ＋，0，0)[J]. Acta Physico-Chimica Sinica, 2002, 18(04): 302-306. doi: 10.3866/PKU.WHXB20020404
Pu(7Fg)＋CO(X 1Σ＋，0，0)的分子反应动力学
摘要:
基于PuCO分子基态()的分析势能函数， 用准经典的MonteCarlo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.
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关键词:
- PuCO;分子反应动力学;轨线法
English
Molecular Reaction Dynamics for Pu(7Fg)＋CO(X 1Σ＋，0，0)
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 manybody 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 MonteCarlo quasiclassical 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.
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