| boldmath B3Σu-–X3Σg- transition in selenium dimer: ab initio multireference configuration interaction calculations |
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| 引用本文： | 闫冰,刘立莉,魏长立,郭晶,张玉娟.boldmath B3Σu-–X3Σg- transition in selenium dimer: ab initio multireference configuration interaction calculations[J].中国物理 B,2011,20(4):43101-043101. |
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| 作者姓名： | 闫冰 刘立莉 魏长立 郭晶 张玉娟 |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 10604022), Chinese National Fusion Project for ITER (Grant No. 2010GB104003) and the Fundamental Research Funds for the Central Universities (Grant No. 200903369). |
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| 摘 要： | Theoretical investigation of low-lying electronic states and B3Σu-–X3Σg- transition properties of selenium dimer using size-extensivity singly and doubly excitation multireference configuration interaction theory with nonrelativistic all-electron basis set and relativistic effective core potential plus its split valence basis set is presented in this paper. The spectroscopic constants of ten low-lying Λ-S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B3Σu- sates and repulsive 1Πu, 5Πu states have been made to interpret the predissociation mechanisms of the B3Σu- state. The lifetimes of B3Σu- (v=0～6) have been calculated with scalar relativistic effects included or excluded, respectively, and reasonably agree with experimental values.
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| 收稿时间： | 7/6/2010 12:00:00 AM |
| 修稿时间： | 1/4/2011 12:00:00 AM |
boldmath B3Σu-–X3Σg- transition in selenium dimer: ab initio multireference configuration interaction calculations |
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| Yan Bing,Liu Li-Li,Wei Chang-Li,Guo Jing and Zhang Yu-Juan.boldmath B3Σu-–X3Σg- transition in selenium dimer: ab initio multireference configuration interaction calculations[J].Chinese Physics B,2011,20(4):43101-043101. |
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| Authors: | Yan Bing Liu Li-Li Wei Chang-Li Guo Jing and Zhang Yu-Juan |
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| Institution: | Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China |
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| Abstract: | Theoretical investigation of low-lying electronic states and B3Σu-–X3Σg- transition properties of selenium dimer using size-extensivity singly and doubly excitation multireference configuration interaction theory with nonrelativistic all-electron basis set and relativistic effective core potential plus its split valence basis set is presented in this paper. The spectroscopic constants of ten low-lying Λ-S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B3Σu- sates and repulsive 1Πu, 5Πu states have been made to interpret the predissociation mechanisms of the B3Σu- state. The lifetimes of B3Σu- (v=0～6) have been calculated with scalar relativistic effects included or excluded, respectively, and reasonably agree with experimental values. |
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| Keywords: | potential energy curve lifetime spin--orbit coupling selenium dimer |
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