BD基态分子(X^1∑^+)的结构与势能函数

Structure and potential energy functions of the ground state(X^1∑^+)of BD molecule

采用量子力学从头算方法,运用高级电子相关偶合簇CCSD(T)/6-311++G(3df,2pd)研究了BD分子基态的结构与势能函数,计算其力常数(f2、f3、f4)和光谱参数(ωe、ωeχe、Be、αe、De),结果与实验光谱数据吻合较好。这表明BD分子基态的势能函数可用经修正的Murrell-Sorbie+C6函数表示。

The structure and potential energy functions of the ground states of BD molecule are investigated by quantum mechanical ab initio method in the level of CCSD（ T）/6 -311 ＋ ＋ G（ 3df,2pd）. The spectroscopic data, ωe、ωeХe、Be、αe、and D3 , for the ground states obtained from the calculation , are in good agreement with the data from experiment. The potential energy functions of BH can be expressed by the corrected Murrell - Sorbie functions.