摘要
采用量子力学从头算方法,分别运用二次组态相互作用QC ISD(T)/6-311++G(3df,2pd)方法和电子相关单双耦合簇CCSD(T)/6-311++G**研究了氢化锂(L iH)分子基态的结构与势能函数,计算其光谱数据(ωe、ωeeχ、Be、αe、De),结果与实验光谱数据吻合较好。表明L iH分子基态的势能函数可用经修正的Murrell-Sorb ie+c6函数来表示。
In this paper,the structure and potential energy functions of the ground state of LiH molecule are investigated by quantum mechanical ab initio method in the level of QCISD（T） /6 -311 ＋ ＋ G（3df, 2pd） and CCSD（T）/6-311 ＋ ＋G ＊ ＊. The spectroscopic data of ωe,ωeXe,Be,αe,and De for the ground state obtained from the calculation are in good agreement with the data from experiment. It indicates that the potential energy functions of LiH can be expressed by the modified Murrell -Sorbie functions.
出处
《贵州师范大学学报（自然科学版）》
CAS
2007年第1期56-58,共3页
Journal of Guizhou Normal University：Natural Sciences
基金
贵州省教育厅自然科学重点项目(批准号:2005105)
