B样条基计算两原子分子的振动能级

THE CALCULATION OF VIBRATIONAL ENERGIES OF DIATOMIC MOLECULES BY BSPLINE BASES

用Ｂ样条函数展开方法计算了ＨＦ分子及范德瓦尔斯分子Ｎｅ２、Ａｒ２的振动能级，并与用其它方法所得结果进行了比较。

The vibrational energy levels of HF molecule and the weak bounded van der Waals molecules,Ne2 and Ar2,have been calculated by using Bspline basis expanding method.The comparison between the results obtained by different method is made.A method of selecting spline knots is given in the case of interaction with a repulsive core and an attractive tail.