Spin-orbit ab initio curves of ^(80)Se_2^+ ion and the assignment of photoelectron spectra of ^(80)Se_2 molecule  

作　　者：闫冰 潘守甫 郭庆群 

机构地区：[1]Institute of Atomic and Molecular Physics,Jilin University

出　　处：《Chinese Physics B》2008年第9期3318-3321,共4页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant No 10604022)

摘　　要：This paper carries out ab initio calculations to study the ^80Se2（X^3Σg^-） state and ^80Se2^＋（X^2Πg）, ^80Se2^＋（a^4Πg） 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.This paper carries out ab initio calculations to study the ^80Se2（X^3Σg^-） state and ^80Se2^＋（X^2Πg）, ^80Se2^＋（a^4Πg） 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 

分 类 号：O561.3[理学—原子与分子物理]