应用SAC(Symmetry Adapted Cluster )/SAC-CI(Configuration Interaction)方法,采用cc-pVDZ基组,分别对BH分子X1∑+、B1∑+和C′1Δ电子态进行了单点扫描计算.在此基础上,拟合得到了基态和C′1Δ态的Murrell-Sorbie函数形式的解析势能函数,同时也计算了这两个电子态的光谱项常数和力常数,并与实验和其它理论结果进行了比较.最后也对具有双极小值的B1∑+态势能函数进行了简单研究,给出了一些有用的量化信息.

The SAC(Symmetry Adapted Cluster)/SAC-CI(Configuration Interaction) method was applied to scan the potential curves for X1∑+、B1∑+ and C′1Δ states with cc-pVDZ basis set. Then the scanned results were fitted to Murrell-Sorbie function and the spectroscopy constants and force constants for ground state and C′1Δ state were also calculated, respectively. The double minimum potential curve for the B1∑+ state was simply studied and some quantitative information about the potential curve was given in this paper.