中国物理B ›› 2008, Vol. 17 ›› Issue (5): 1738-1742.doi: 10.1088/1674-1056/17/5/033

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Analytical potential energy function for the electronic states 2П1/2 and 2П3/2 of O2x(x=+1, --1)

杨向东1, 朱正和1, 程新路1, 令狐荣锋2, 周 勋2, 吕 兵3   

  1. (1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)School of Sciences, Guizhou Normal University, Guiyang 550001, China; (3)School of Sciences, Guizhou Normal University, Guiyang 550001, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • 收稿日期:2007-05-31 修回日期:2007-10-12 出版日期:2008-05-20 发布日期:2008-05-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10574096 and 10676025), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No 20050610010), and the Scientific Research Foundation of

Analytical potential energy function for the electronic states 2П1/2 and 2П3/2 of O2x(x=+1, --1)

Lü Bing(吕兵)a) b), Linghu Rong-Feng(令狐荣锋)a), Zhou Xun(周勋)a),Yang Xiang-Dong(杨向东)b), Zhu Zheng-He(朱正和)b), and Cheng Xin-Lu(程新路)b)†   

  1. a School of Sciences, Guizhou Normal University, Guiyang 550001, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2007-05-31 Revised:2007-10-12 Online:2008-05-20 Published:2008-05-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10574096 and 10676025), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No 20050610010), and the Scientific Research Foundation of

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摘要： The splitting of potential energy levels for ground state X2$\Pi$g of O2x(x=+1, -1) under spin--orbit coupling (SOC) has been calculated by using the spin--orbit (SO) multi-configuration quasi-degenerate perturbation theory (SO-MCQDPT). Their Murrell--Sorbie (M--S) potential functions are gained, and then the spectroscopic constants for electronic states 2$\Pi$1/2 and 2$\Pi$3/2 are derived from the M--S function. The vertical excitation energies for O2x(x=+1, -1) are $\nu$ [O2+1 (2$\Pi$3/2 → X2$\Pi$1/2)]=195.652cm-1, and $\nu$ [O2-1(2$\Pi$1/2 → X2$\Pi$3/2 )]=182.568cm-1, respectively. All the spectroscopic data for electronic states 2$\Pi$1/2 and 2$\Pi$3/2 are given for the first time.

关键词: O2x(x=+1, -1), molecular structure and potential function, Murrell--Sorbie function, spin--orbit coupling

Abstract: The splitting of potential energy levels for ground state X2$\Pi$g of O2x(x=+1, -1) under spin--orbit coupling (SOC) has been calculated by using the spin--orbit (SO) multi-configuration quasi-degenerate perturbation theory (SO-MCQDPT). Their Murrell--Sorbie (M--S) potential functions are gained, and then the spectroscopic constants for electronic states 2$\Pi$1/2 and 2$\Pi$3/2are derived from the M--S function. The vertical excitation energies for O2x(x=+1, -1) are $\nu$ [O2+1 (2$\Pi$3/2 → X2$\Pi$1/2)]=195.652cm-1, and $\nu$ [O2-1(2$\Pi$1/2 → X2$\Pi$3/2 )]=182.568cm-1, respectively. All the spectroscopic data for electronic states 2$\Pi$1/2 and 2$\Pi$3/2 are given for the first time.

Key words: O2x(x=+1, -1), molecular structure and potential function, Murrell--Sorbie function, spin--orbit coupling

中图分类号:  (Potential energy surfaces for ground electronic states)

  • 31.50.Bc
31.15.xp (Perturbation theory) 31.30.J- (Relativistic and quantum electrodynamic (QED) effects in atoms, molecules, and ions)