摘要
用高级电子相关偶合簇方法CCSD(T)和aug-cc-pVTZ基函数计算研究了LiH,BeH和BH基态的结构与势能函数,导出了分子的光谱数据.结果表明,LiH,BeH和BH分子基态分别为X1Σ+,X2Σ+和X1Σ+,基态势能函数均可用Murrell-Sorbiefunction来表达.
The structures and properties of the ground states of LiH, Bell and BH radicals are reported in this paper by using high level ab initio method CCSD（T） and aug-cc-pVTZ basis set. The spectroscopic data of molecules are also deduced. Their analytic potential energy functions are in good agreement with the Murrell-Sorbie function, and the ground states are X^1∑^＋ for LiH, X^2∑^＋ for Bell and X^1∑^＋ for BH, respectively.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2005年第4期469-471,共3页
Journal of Sichuan Normal University（Natural Science）
