| The characteristics of doubly and triply charged ions C2^2＋, C2^2- and C2^3＋ |
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| 引用本文： | 朱正和,汪蓉.The characteristics of doubly and triply charged ions C2^2＋, C2^2- and C2^3＋[J].中国物理 B,2003,12(11):1218-1224. |
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| 作者姓名： | 朱正和 汪蓉 |
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| 作者单位： | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| 基金项目： | 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.
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| 关 键 词： | 碳离子 电子态 势能函数 群电子态 能量俘获 双原子离子 分子物理学 |
| 收稿时间： | 2003-01-15 |
The characteristics of doubly and triply charged ions C2+2, C2-2 and C3+2 |
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| Zhu Zheng-He and Wang Rong.The characteristics of doubly and triply charged ions C2+2, C2-2 and C3+2[J].Chinese Physics B,2003,12(11):1218-1224. |
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| Authors: | Zhu Zheng-He and Wang Rong |
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| Institution: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| 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^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. |
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| Keywords: | C_2 ions electronic states potential energy function |
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