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Citation: Li Quan, Wang Hong-Yan, Jiang Gang, Zhu Zheng-He. Structure and Potential Energy Function of PuX＋(X=O,H,N,C)[J]. Acta Physico-Chimica Sinica, ;2001, 17(07): 622-625. doi: 10.3866/PKU.WHXB20010710 shu

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

1.
Department of Chemistry,Sichuan Normal University,Chengdu　610066;Institute of Atomic and Molecular Physics,Sichuan University,Chengdu　610065

Received Date: 17 January 2001
Available Online: 15 July 2001

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.
- Molecular ions;Structure;Potential enegy function;Stability;Density functional theory(DFT)
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