Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (04): 356-360.doi: 10.3866/PKU.WHXB20030416

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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

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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