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Chin. Phys. B, 2008, Vol. 17(9): 3318-3321    DOI: 10.1088/1674-1056/17/9/029
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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)
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
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.
Keywords:  potential energy curves      spin--orbit coupling      Franck--Condon factor      ionization energy  
Received:  05 September 2007      Revised:  21 January 2008      Accepted manuscript online: 
PACS:  33.60.+q (Photoelectron spectra )  
  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)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No 10604022).

Cite this article: 

Yan Bing(闫冰), Pan Shou-Fu(潘守甫), and Guo Qing-Qun(郭庆群) Spin--orbit ab initio curves of 80Se2+ ion and theassignment of photoelectron spectra of 80Se2 molecule 2008 Chin. Phys. B 17 3318

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