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B3$\varSigma$u-–X3$\varSigma$g- transition in selenium dimer: ab initio multireference configuration interaction calculations |
| Yan Bing(闫冰)a)†, Liu Li-Li(刘立莉)a), Wei Chang-Li(魏长立)a), Guo Jing(郭晶)a),and Zhang Yu-Juan(张玉娟)b) |
| a Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China; b 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 $B^{3}\varSigma _{\rm u}^{ - }$--$X^{3}\varSigma _{\rm g}^{ - }$ 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 $\varLambda $--$S$ bound states have been obtained and compared with experiments. Spin--orbit calculations for coupling between $B^{3}\varSigma _{\rm u}^{ - }$ sates and repulsive $^{1}\varPi _{\rm u}$, $^{5}\varPi _{\rm u}$ states have been made to interpret the predissociation mechanisms of the $B^{3}\varSigma _{\rm u}^{ - }$ state. The lifetimes of $B^{3}\varSigma _{\rm u}^{ - }$ ($\nu=0\sim 6$) have been calculated with scalar relativistic effects included or excluded, respectively, and reasonably agree with experimental values.
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Received: 06 July 2010
Revised: 04 January 2011
Accepted manuscript online:
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PACS:
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31.15.ae
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(Electronic structure and bonding characteristics)
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31.15.aj
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(Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)
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31.15.ag
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(Excitation energies and lifetimes; oscillator strengths)
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31.15.Df
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| Fund: 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). |
Cite this article:
Yan Bing(闫冰), Liu Li-Li(刘立莉), Wei Chang-Li(魏长立), Guo Jing(郭晶), and Zhang Yu-Juan(张玉娟) B3$\varSigma$u-–X3$\varSigma$g- transition in selenium dimer: ab initio multireference configuration interaction calculations 2011 Chin. Phys. B 20 043101
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