BeH,BeD,BeT分子基态(X^2Σ^+)的结构与势能函数

Structures and potential energy functions of the ground states of BeH,BeD,BeT molecules

采用量子力学从头算方法,运用二次组态相互作用QCISD(T)/aug-cc-pVTZ和电子相关单双耦合簇CCSD(T)/6-311++G(3df,2pd)研究了BeH,BeD,BeT分子基态的结构与势能函数,计算出了这些分子的光谱数据(ωe,ωeχe,Be,αe,De),结果与实验光谱数据吻合较好。这表明上述分子基态的势能函数可用经修正的Murrell-Sorbie+c6函数来表示.

In this paper, the structures and potential energy functions of the ground states of Bell, BeD, BeT molecules are investigated by quantum mechanical ab initio method in the level of QCISD（T）/aug-cc-pVTZ and CCSD（ T）/6-311 ＋ ＋ G（3df, 2pd）. The spectroscopic data, ωe, ωeXe, Be, ae. and De for the ground states obtained from the calculation are in good agreement with the data from experiment. It indicates that the potential energy functions of Bell, BeD, BeT can be expressed by the corrected Murrell-Sorbie functions.