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.
Received: 05 September 2007
Revised: 21 January 2008
Accepted manuscript online:
(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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