Spin-orbit ab initio curves of 80Se+2 ion and the assignment of photoelectron spectra of 80Se2 molecule

• 来源期刊: 中国物理B（英文版）
• 关键词: potential energy curves spin-orbit coupling Franck-Condon factor ionization energy
• 年，卷（期）: 2008,（9）
• 页码范围: 3318-3321
• 页数: 4页
• 语种: 英文

摘要

This paper carries out ab initio calculations to study the 80Se2(X3∑-g)state and 80Se+2(X2∏g),80Se+2(a4∏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.