摘要
用密度泛函理论B3LYP方法和6-311+G(2DF)基函数对基态MgB分子的势能函数进了数值计算,采用最小二乘法拟合出了Murrell-Sor-bie势能函数的参数,并根据拟合出的参数值计算出力常数和光谱数据。
The potential energy function for the ground state of MgB is calculated by using density functional theory method B3LYP and 6 -311 ＋ G（2DF） basis set. The parameters of Murrell -Sorbie potential function is obtained by the least - square fit. Based on these fitted parameters, the force constants and spectrum data are derived.
出处
《宜宾学院学报》
2007年第6期33-35,共3页
Journal of Yibin University
基金
宜宾学院青年基金(2006Q17)
