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

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