中国物理B ›› 2011, Vol. 20 ›› Issue (4): 43101-043101.doi: 10.1088/1674-1056/20/4/043101

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boldmath B3Σu-X3Σg- transition in selenium dimer: ab initio multireference configuration interaction calculations

张玉娟1, 闫冰2, 刘立莉2, 魏长立2, 郭晶2   

  1. (1)Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China; (2)Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • 收稿日期:2010-07-06 修回日期:2011-01-04 出版日期:2011-04-15 发布日期:2011-04-15
  • 基金资助:
    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).

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)   

  1. 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
  • Received:2010-07-06 Revised:2011-01-04 Online:2011-04-15 Published:2011-04-15
  • Supported by:
    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).

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.

关键词: potential energy curve, lifetime, spin--orbit coupling, selenium dimer

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.

Key words: potential energy curve, lifetime, spin–orbit coupling, selenium dimer

中图分类号:  (Electronic structure and bonding characteristics)

  • 31.15.ae
31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure) 31.15.ag (Excitation energies and lifetimes; oscillator strengths)