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

作　　者：岳莉[1] 吴位巍[1] 龙金[1] 徐梅[2] 

机构地区：[1]凯里学院理学院,贵州凯里556000 [2]贵州师范大学理学院,贵州贵阳550001

出　　处：《贵州教育学院学报》2008年第12期5-7,共3页Journal of Guizhou Educational College(Social Science Edition)

摘　　要：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.

关 键 词：BD分子 势能函数 修正的Murrell—Sorbie+C6函数 

分 类 号：O561.1[理学—原子与分子物理]