中国物理B ›› 2008, Vol. 17 ›› Issue (9): 3318-3321.doi: 10.1088/1674-1056/17/9/029

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Spin--orbit ab initio curves of 80Se2+ ion and theassignment of photoelectron spectra of 80Se2 molecule

闫冰, 潘守甫, 郭庆群   

  1. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • 收稿日期:2007-09-05 修回日期:2008-01-21 出版日期:2008-09-08 发布日期:2008-09-08
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10604022).

Spin--orbit ab initio curves of 80Se2+ ion and theassignment of photoelectron spectra of 80Se2 molecule

Yan Bing(闫冰), Pan Shou-Fu(潘守甫)†, and Guo Qing-Qun(郭庆群)   

  1. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • Received:2007-09-05 Revised:2008-01-21 Online:2008-09-08 Published:2008-09-08
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10604022).

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摘要： This paper carries out {\it ab initio} calculations to study the 80Se2(X3\Sigmag-) state and 80Se2+(X2\Pig, 80Se2+(a4\Pig) states by using completed active space self-consistent field and multi-reference second order perturbation theory. The electronic curves of these states including spin--orbit coupling are calculated, and then the spectroscopic parameters are obtained. The photoelectron spectra of 80Se2 molecule in gas phase are assigned according to Franck--Condon analysis based on calculated potential energy curves. The ionization energies of 80Se2 molecule are determined by the present calculation.

关键词: potential energy curves, spin--orbit coupling, Franck--Condon factor, ionization energy

Abstract: This paper carries out ab initio calculations to study the 80Se2(X3$\Sigma$g-) state and 80Se2+(X2$\Pi$g, 80Se2+(a4$\Pi$g) states by using completed active space self-consistent field and multi-reference second order perturbation theory. The electronic curves of these states including spin--orbit coupling are calculated, and then the spectroscopic parameters are obtained. The photoelectron spectra of 80Se2 molecule in gas phase are assigned according to Franck--Condon analysis based on calculated potential energy curves. The ionization energies of 80Se2 molecule are determined by the present calculation.

Key words: potential energy curves, spin--orbit coupling, Franck--Condon factor, ionization energy

中图分类号:  (Photoelectron spectra )

  • 33.60.+q
31.15.A- (Ab initio calculations) 31.15.xp (Perturbation theory) 31.15.xr (Self-consistent-field methods) 33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy) 33.70.Ca (Oscillator and band strengths, lifetimes, transition moments, and Franck-Condon factors)