摘要
在相对论赝势从头算全有效空间多组态自洽场方法（CASSCF）基础上，对CdH分子进行了二级电子相关（SOCI）计算，得出此体系几个电子态的电子结构、势能曲线及光谱常数，认为，静态相关效应及动态相关效应对该体系的光谱性质等都有较大影响．
The complete active space SCF (CASSCF) ab initio and second order configuration interaction (SOCI) calculation have been carried out for the electronic structures,the potential energy curves and the spectra constants of CdH molecule. Results show thatthe static interaction and dynamic interaction effects are considerably important for thespectral natures of CdH.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1996年第6期508-512,共5页
Acta Physico-Chimica Sinica
