中国物理B ›› 2003, Vol. 12 ›› Issue (11): 1218-1224.doi: 10.1088/1009-1963/12/11/306

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The characteristics of doubly and triply charged ions C2+2, C2-2 and C3+2

朱正和, 汪蓉   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • 收稿日期:2003-01-15 修回日期:2003-05-26 出版日期:2003-11-16 发布日期:2005-03-16
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 19974026).

The characteristics of doubly and triply charged ions C2+2, C2-2 and C3+2

Zhu Zheng-He (朱正和), Wang Rong (汪蓉)   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2003-01-15 Revised:2003-05-26 Online:2003-11-16 Published:2005-03-16
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 19974026).

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摘要： Based on group theory and atomic and molecular reaction statics, this paper derives the possible electronic states of C^{2+}_2, C^{2-}_2 and C^{3+}_2, and their reasonable dissociation limits and determines their ground electronic states C^{2+}_2(X^3Π_u), C^{2-}_2(X^1Σ^+_g) and C^{3+}_2(X^4Σ^-_u) using quantum mechanical calculations at the level of QCISD/6-311G^*. All the potential energy curves of their ground states have both a minimum and a maximum, which are the so-called "energy trapped" molecules. This sort of potential maximum is chiefly due to Coulomb repulsion. We propose the perturbation effect of ionic charges, which is used to explain why the orbital degeneracy of diatomic ions may be removed. The characteristics of potential curves for diatomic ions are briefly described.

Abstract: Based on group theory and atomic and molecular reaction statics, this paper derives the possible electronic states of C$^{2+}_2$, C$^{2-}_2$ and C$^{3+}_2$, and their reasonable dissociation limits and determines their ground electronic states C$^{2+}_2(X^3\Sigma_{\rm u})$, C$^{2-}_2(X^1\Sigma^+_{\rm g}$) and C$^{3+}_2(X^4\Sigma^-_{\rm u})$ using quantum mechanical calculations at the level of QCISD/6-311G$^*$. All the potential energy curves of their ground states have both a minimum and a maximum, which are the so-called "energy trapped" molecules. This sort of potential maximum is chiefly due to Coulomb repulsion. We propose the perturbation effect of ionic charges, which is used to explain why the orbital degeneracy of diatomic ions may be removed. The characteristics of potential curves for diatomic ions are briefly described.

Key words: C$_2$ ions, electronic states, potential energy function

中图分类号:  (Perturbation theory)

  • 31.15.xp
31.50.Bc (Potential energy surfaces for ground electronic states)