| Ab initio MRCI＋Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS＋ |
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| 引用本文： | 李瑞,魏长立,孙启响,孙二平,金明星,徐海峰,闫冰.Ab initio MRCI＋Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS＋[J].中国物理 B,2013(12):208-215. |
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| 作者姓名： | 李瑞 魏长立 孙启响 孙二平 金明星 徐海峰 闫冰 |
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| 作者单位： | [1]Department of Physics, College of Science, Qiqihar University, Qiqihar 161006, China [2]Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China |
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| 基金项目： | Project supported by the National Basic Research Program of China(973 Program)(Grant No.2013CB922200);the National Natural Science Foundation of China(Grant Nos.11034003,11074095,and 11274140);the Natural Science Foundation of Heilongjiang Province,China(Grant No.QC2011C092);the Scientific Research Fund of Heilongjiang Provincial Education Department,China(Grant No.12531751) |
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| 摘 要： | Carbon monosulfide molecular ion （CS＋）, which plays an important role in various research fields, has long been attracting much interest. Because of the unstable and transient nature of CS＋, its electronic states have not been well investigated. In this paper, the electronic states of CS＋ are studied by employing the internally contracted multireference configuration interaction method, and taking into account relativistic effects （scalar plus spin–orbit coupling）. The spin–orbit coupling effects are considered via the state-interacting method with the full Breit–Pauli Hamiltonian. The potential energy curves of 18 Λ–S states correlated with the two lowest dissociation limits of CS＋ molecular ion are calculated, and those of 10 lowest Ω states generated from the 6 lowest Λ–S states are also worked out. The spectroscopic constants of the bound states are evaluated, and they are in good agreement with available experimental results and theoretical values. With the aid of analysis of Λ–S composition of Ω states at different bond lengths, the avoided crossing phenomena in the electronic states of CS＋ are illuminated. Finally, the single ionization spectra of CS （X1Σ＋） populating the CS＋（X2Σ1/2＋, A2Π3/2, A2Π1/2, and B2Σ1/2＋） states are simulated. The vertical ionization potentials for X2Σ1/2＋, A2Π3/2, A2Π1/2, and B2Σ1/2＋ states are calculated to be 11.257, 12.787, 12.827, and 15.860 eV, respectively, which are accurate compared with previous experimental results, within an error margin of 0.08 eV~0.2 eV.
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| 关 键 词： | 势能曲线 电子态 CS 光谱参数 从头算 低洼 组态相互作用 分子离子 |
Ab initio MRCI+Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS~+ |
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| Li Ruia,Wei Chang-Lib,Sun Qi-Xiangb,Sun Er-Pingb,Jin Ming-Xingb,Xu Hai-Fengb,Yan Bing.Ab initio MRCI+Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS~+[J].Chinese Physics B,2013(12):208-215. |
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| Authors: | Li Ruia Wei Chang-Lib Sun Qi-Xiangb Sun Er-Pingb Jin Ming-Xingb Xu Hai-Fengb Yan Bing |
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| Abstract: | potential energy curves spin–orbit coupling carbon monosulfide molecular ion （CS＋） ionization spectrum |
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| Keywords: | potential energy curves spin–orbit coupling carbon monosulfide molecular ion （CS＋） ionization spectrum |
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