中国物理B ›› 2001, Vol. 10 ›› Issue (6): 501-504.doi: 10.1088/1009-1963/10/6/308

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STUDY OF ANALYTIC POTENTIAL ENERGY FUNCTION AND STABILITY FOR PuOn+ WITH DENSITY FUNCTIONAL THEORY

汪蓉1, 朱正和1, 李权2, 刘晓亚3, 傅依备4, 汪小琳4   

  1. (1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; Department of Chemistry, Sichuan Normal University, Chengdu 610066, China; (3)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; Southwestern Institute of Nuclear Physics and Chemistry, Mianyang 621900, China; (4)Southwestern Institute of Nuclear Physics and Chemistry, Mianyang 621900,
  • 收稿日期:2000-10-19 修回日期:2000-11-13 出版日期:2001-06-15 发布日期:2005-06-12
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 19974026).

STUDY OF ANALYTIC POTENTIAL ENERGY FUNCTION AND STABILITY FOR PuOn+ WITH DENSITY FUNCTIONAL THEORY

Li Quan (李权)ab, Liu Xiao-ya (刘晓亚)ac, Wang Rong (汪蓉)a, Zhu Zheng-he (朱正和)a,  Fu Yi-bei (傅依备)c, Wang Xiao-lin (汪小琳)c   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b Department of Chemistry, Sichuan Normal University, Chengdu 610066, China; c Southwestern Institute of Nuclear Physics and Chemistry, Mianyang 621900, China
  • Received:2000-10-19 Revised:2000-11-13 Online:2001-06-15 Published:2005-06-12
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 19974026).

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摘要： The theoretical study of PuOn+(n=1,2,3) using a density functional method shows that PuO+ (X6$\Sigma$-) and PuO2+ (X5$\Sigma$-, 7$\Sigma$-, 9$\Sigma$-) ions are stable, and the PuO3+ (4$\Sigma$+, 6$\Sigma$+) ion is unstable. The analytic potential energy functions of X6$\Sigma$- for PuO+ and X5$\Sigma$-, 7$\Sigma$-, 9$\Sigma$- for PuO2+ have been derived, and their force constants and spectroscopic data have been calculated.

Abstract: The theoretical study of PuOn+(n=1,2,3) using a density functional method shows that PuO+ (X6$\Sigma$-) and PuO2+(X5$\Sigma$-, 7$\Sigma$-, 9$\Sigma$-) ions are stable, and the PuO3+ (4$\Sigma$+, 6$\Sigma$+) ion is unstable. The analytic potential energy functions of X6$\Sigma$- for PuO+ and X5$\Sigma$-, 7$\Sigma$-, 9$\Sigma$- for PuO2+ have been derived, and their force constants and spectroscopic data have been calculated.

Key words: PuOn+, molecular ions, potential energy function stability

中图分类号: 

  • 31.15.E-
34.20.-b (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions) 33.15.Mt (Rotation, vibration, and vibration-rotation constants)