物理化学学报 >> 2003, Vol. 19 >> Issue (04): 356-360.doi: 10.3866/PKU.WHXB20030416

研究论文 上一篇    下一篇

PuC和PuC2的分子结构与势能函数

李赣;孙颖;汪小琳;高涛;朱正和   

  1. 中国工程物理研究院, 绵阳919信箱71分箱 621900; 四川大学原子与分子工程研究所,成都 610065
  • 收稿日期:2002-08-19 修回日期:2002-12-03 发布日期:2003-04-15
  • 通讯作者: 李赣 E-mail:2002ligan@sina.com

Molecular Structures and Potential Function for PuC and PuC2 Molecules

Li Gan;Sun Ying;Wang Xiao-Lin;Gao Tao;Zhu Zheng-He   

  1. China Academy of Engineering Physics,Mianyang 621900;Institute of Atomic and Molecule Physics,Sichuan University,Chengdu 610065
  • Received:2002-08-19 Revised:2002-12-03 Published:2003-04-15
  • Contact: Li Gan E-mail:2002ligan@sina.com

摘要: 采用密度泛函B3LYP方法和相对论有效原子实理论模型优化出PuC和PuC2分子稳定构型,其电子状态分别为X5Σ-和X5A2.PuC2分子为C2v构型,其∠CPuC=147.67°,平衡核间距Re=0.22819 nm, 离解能De=5.543 eV, 并计算出谐振动频率:ν1=61.736 cm-1、ν2=229.894 cm-1、ν3=305.582 cm-1.在此基础上,运用多体项展式理论方法,导出了基态PuC2分子的分析势能函数,该势能面准确地再现了PuC2分子的稳定结构,并根据势能面等值图讨论了PuC+C反应和Pu+C2反应的势能面静态特征.

关键词: PuC, PuC2, 相对论有效原子实势, 多体展式势能函数

Abstract: Density function (B3LYP) method with relativistic effective core potential (RECP) have been used to optimize the structures for the ground states (X5Σ-,X5A2) of PuC and PuC2 molecules. For PuC2(C2v) molecule, the equilibrium geometry, dissociation energy and harmonic frequency are calculated, the results show that RPuC=0.22819 nm,∠CPuC=147.67°and De=5.543 eV, and ν1,ν2 and ν3 are 61.736 cm-1,229.89 cm-1,305.58 cm-1, respectively. Analytical potential energy function for the PuC2 has been derived using many-body expansion method which is successfully used for describing the equilibrium geometry of PuC2.Molecular reaction kinetics of C+PuC and Pu+C2 based on this potential energy function is under way.

Key words: PuC, PuC2, Relativistic effective core potential, Many-body expansion potential function