PuX＋(X=H,O,N,C)的结构与势能函数

doi:10.3866/PKU.WHXB20010710

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

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 E-mail:zkq2@yahoo.com

Abstract

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)

Li Quan;Wang Hong-Yan;Jiang Gang;Zhu Zheng-He. Structure and Potential Energy Function of PuX＋(X=O,H,N,C)[J].Acta Phys. -Chim. Sin., 2001, 17(07): 622-625.

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

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