中国物理B ›› 2003, Vol. 12 ›› Issue (2): 154-158.doi: 10.1088/1009-1963/12/2/306

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Electronic state and potential energy function for UH2+

蒙大桥1, 汪小琳1, 王红艳2, 朱正和2   

  1. (1)China Academy of Engineering Physics, Mianyang 621900, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • 收稿日期:2002-06-10 修回日期:2002-10-14 出版日期:2003-02-16 发布日期:2005-03-16
  • 基金资助:
    Project supported by the Major Foundation of China Academy of Engineering Physics (Grant No 2000Z0503).

Electronic state and potential energy function for UH2+

Wang Hong-Yan (王红艳)a, Zhu Zheng-He (朱正和)a, Meng Da-Qiao (蒙大桥)b, Wang Xiao-Lin (汪小琳)b    

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b China Academy of Engineering Physics, Mianyang 621900, China
  • Received:2002-06-10 Revised:2002-10-14 Online:2003-02-16 Published:2005-03-16
  • Supported by:
    Project supported by the Major Foundation of China Academy of Engineering Physics (Grant No 2000Z0503).

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摘要：

Our theoretical study on UH2+X4$\varSigma$) using a density functional method shows that its potential energy curve has both minimum and maximum, which is the so-called "energy trapped" molecules. This sort of potential maximum is mainly caused by Coulomb repulsion. We have proposed the perturbation effect of ionic charges to explain the existence of the potential maximum for diatomic ions, and derived an analytic potential energy function has been derived, and the force constants and spectroscopic data are obtained. Finally, the vertical ionization potential for UH^{2+} has been calculated as well.

关键词: UH^{2+}, potential energy function, electronic state, vertical ionization potential

Abstract: Our theoretical study on UH2+X4$\Sigma$) using a density functional method shows that its potential energy curve has both minimum and maximum, which is the so-called "energy trapped" molecules. This sort of potential maximum is mainly caused by Coulomb repulsion. We have proposed the perturbation effect of ionic charges to explain the existence of the potential maximum for diatomic ions, and derived an analytic potential energy function has been derived, and the force constants and spectroscopic data are obtained. Finally, the vertical ionization potential for UH2+has been calculated as well.

Key words: UH2+, potential energy function, electronic state, vertical ionization potential

中图分类号: 

  • 31.15.E-
33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy) 33.15.Mt (Rotation, vibration, and vibration-rotation constants)