准分子CdNe的相对论赝势SCF/SDCI计算  

Calculation of relativistic pseudopotential SCF/SDCI for quasi molecule CdNe

作　　者：涂学炎[1] 李西平[2] 

机构地区：[1]云南大学化学系,昆明650091 [2]昆明理工大学基础部,昆明650093

出　　处：《原子与分子物理学报》2000年第1期93-96,共4页Journal of Atomic and Molecular Physics

基　　金：云南省自然科学基金!资助 ( 98B0 0 1M )

摘　　要：用相对论赝势从头算自洽场/单双重电子激发电子相关方法(SCF/SDCI)对准分子CdNe的基态(X1Σ+)和几个低激发态(A3Π、B3Σ、C1Π和D1Σ+)进行了计算,得到了这些态的电子结构、势能曲线及光谱常数。The relativistic pseudoptential ab initio SCF and the electronic interrelation of the single and double electron excitation calculation have been carried out for Quasi molecule CdNe. The electronic structure, the potential energy curves and the spectra constants of the ground ( X 1Σ + ) and a few lowlying excited states ( A 3Π,B 3Σ +,C 1Π and D 1Σ + ) have been obtained and discussed.

关 键 词：准分子 SCF/SDCI CdNe 

分 类 号：O561.1[理学—原子与分子物理] O614[理学—物理]