Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (12): 1930-1933. Previous Articles     Next Articles

Original Articles

PuN和PuN_2基态分子的结构与势能函数

李权;王红艳;朱正和   

  1. 四川师范大学化学学院;四川大学原子分子物理所
  • 出版日期:2003-12-15 发布日期:2003-12-15

Structure and Analytic Potential Energy Function for Ground State of PuN and PuN_2 Molecule

Li Quan;Wang Hongyan;Zhu Zhenghe   

  1. College of Chemistry, Sichuan Normal University;Institute of Atomic and Molecular Physics, Sichuan University
  • Online:2003-12-15 Published:2003-12-15

The equilibrium geometry of PuN and PuN2 molecule have been firstly calculated on the computational levels of density functional theory (DFT) with the relativistic effective core potential and the valence basis sets. The possible electronic state and reasonable dissociation limit for the ground state of PuN and PuN2 molecule are determined based on atomic and molecular reaction statics. Murrell-Sorbie analytic potential energy function of PuN molecule has been derived to be fitted to ab initio data through the least-square fitting, and harmonic frequency, force constant and spectroscopic data have been derived for the first time. The analytic potential energy function of molecule is derived by many-body expansion theory.

Key words: PuN, CONFIGURATION, POTENTIAL ENERGY

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