Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (07): 622-625.doi: 10.3866/PKU.WHXB20010710

• ARTICLE • Previous Articles     Next Articles

Structure and Potential Energy Function of PuX+(X=O,H,N,C)

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,Sichuan University,Chengdu 610065
  • Received:2001-01-17 Revised:2001-03-22 Published:2001-07-15
  • Contact: Li Quan

Abstract: The theoretical study on PuX+(X=O,H,N,C) using density functional met hod(B3LYP) shows that PuO+、PuH+、PuN+ and PuC+ can be stable. Ground electr onic states are X 6Σ-(PuO+)、X 7Σ-(PuH+)、 X 5Σ+(PuN+) and X 8Σ-(PuC+) respectively,and their potential energy functi ons are in well agreement with the Murrell-Sorbie function,their force constant s and spectroscopic data have been obtained.

Key words: Molecular ions, Structure, Potential enegy function, Stability, Density functional theory(DFT)