Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (04): 302-306.doi: 10.3866/PKU.WHXB20020404

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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

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