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

doi:10.1088/1674-1056/20/4/043101

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

boldmath B³Σ_u^-–X³Σ_g^- 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)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)

^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/Abstract

摘要： Theoretical investigation of low-lying electronic states and B³Σ_u^-–X³Σ_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 Λ-S bound states have been obtained and compared with experiments. Spin-orbit calculations for coupling between B³Σ_u^- sates and repulsive ¹Π_u, ⁵Π_u states have been made to interpret the predissociation mechanisms of the B³Σ_u^- state. The lifetimes of B³Σ_u^- (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)

闫冰, 刘立莉, 魏长立, 郭晶, 张玉娟. boldmath B³Σ_u^-–X³Σ_g^- transition in selenium dimer: ab initio multireference configuration interaction calculations[J]. 中国物理B, 2011, 20(4): 43101-043101.

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[J]. Chin. Phys. B, 2011, 20(4): 43101-043101.

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boldmath B³Σ_u^-–X³Σ_g^- transition in selenium dimer: ab initio multireference configuration interaction calculations

B³$\varSigma$_u^-–X³$\varSigma$_g^- transition in selenium dimer: ab initio multireference configuration interaction calculations

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