中国物理B ›› 2008, Vol. 17 ›› Issue (6): 2040-2047.doi: 10.1088/1674-1056/17/6/018

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The splitting of low-lying or low excited states for hydride molecules (cations) of the third period under spin-orbit coupling

高涛1, 张云光1, 李桂霞2   

  1. (1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Qingdao Agriculture University, Qingdao 266109, China
  • 收稿日期:2007-09-22 修回日期:2007-10-19 出版日期:2008-06-20 发布日期:2008-06-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10376022).

The splitting of low-lying or low excited states for hydride molecules (cations) of the third period under spin-orbit coupling

Li Gui-Xia(李桂霞)a)†, Gao Tao(高涛)b)‡, and Zhang Yun-Guang(张云光)b)   

  1. a Qingdao Agriculture University, Qingdao 266109, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2007-09-22 Revised:2007-10-19 Online:2008-06-20 Published:2008-06-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10376022).

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摘要： This paper reports that the splitting of potential energy curves for the low-lying or low excited states for hydride molecules (cations) (MgH, AlH+, SiH, PH+, SH,ClH+ of the third period under Spin-Orbit Coupling has been calculated by using the Spin-Orbit Multi-Configuration Quasi-Degenerate Perturbation Theory (SO-MCQDPT) method. Then, spectroscopic constants of the split states have been derived from the Murrell--Sorbie function. The calculated dissociation energies for the spectrum branch terms have been given, respectively. The spectroscopic constants and dissociation energies for the spectrum branch terms are given for the first time in this paper.

关键词: SOC, hydrides, spectroscopic constants, SO-MCQDPT method

Abstract: This paper reports that the splitting of potential energy curves for the low-lying or low excited states for hydride molecules (cations) (MgH, AlH+, SiH, PH+, SH,ClH+ of the third period under Spin-Orbit Coupling has been calculated by using the Spin-Orbit Multi-Configuration Quasi-Degenerate Perturbation Theory (SO-MCQDPT) method. Then, spectroscopic constants of the split states have been derived from the Murrell--Sorbie function. The calculated dissociation energies for the spectrum branch terms have been given, respectively. The spectroscopic constants and dissociation energies for the spectrum branch terms are given for the first time in this paper.

Key words: SOC, hydrides, spectroscopic constants, SO-MCQDPT method

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

  • 31.50.Df
31.15.xp (Perturbation theory) 31.30.J- (Relativistic and quantum electrodynamic (QED) effects in atoms, molecules, and ions) 33.15.Fm (Bond strengths, dissociation energies)