摘要
本文应用Gaussian03程序包中提供的完全活性空间自洽场(CASSCF)方法,采用标准基组6-311++G(3d,2p)对BH分子X^1∑^+和B^1∑^+态势能曲线进行了单点能计算.在此基础上,利用相关理论将计算结果拟合到Murrell-Sorbie函数得到了与各电子态相对应的光谱常数和力常数,并将计算结果与实验和其他理论结果进行了比较.同时,我们还利用光谱常数与力常数以及Murrell-Sorbie函数之间的关系计算了与实验光谱数据相对应的力常数和Murrell-Sorbie函数,并与CASSCF结果进行了比较得出了一些有价值的结论.最后,对于具有双极小值的B^1∑^+态给出了更精确的定量的信息.
A Complete Active Space Self-Consistent Field(CASSCF)method with the standard basis set 6-311++G(3d,2p)in the Gaussian03 program package is applied to calculate the potential energy curves for X^1Σ^+ and B^1Σ^+ states of BH molecule.We use the correlative theory to obtain the spectroscopy constants and force constants for these two states by way of fitting the computational results into the Murrell-Sorbie function.Simultaneously,we also calculate the force constants and the MurreU-Sorbie function which correspond to the experimental spectroscopy data by means of the relations among the spectroscopy data,the force constants and the Murrell-Sorbie function.Some valuable conclusions are ohtained by comparing the CASSCF results with the experimental results.Finally,for the double minimum potential energy curve of the B^1Σ^+ state,some more accurate quantitative information is given in this paper.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2009年第2期224-228,共5页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(10874064,10774039)
河南省自然科学基金(2008A140008)
