【摘要】 本文采用级数展开法推导出含非整数幂的4dSTO双中心标准重叠积分公式,计算了该积分数值,并将其应用于某些三核钼簇合物金属一金属键能级的计算,有效地阐明了相应的构型、电子光谱和磁性等实验事实.在进行簇廓不等价构型的轨道分析时,对局部非定域模型作了适当改进.更多还原

【Abstract】 In this paper we propose a 4d STO standard two centre overlap integral formula according as a power-series method and calculate the integral values. Using the three molybdenum atom cluster energy levels obtained from the integral values, we expound the structure, electron spectrum and magnetic properties of the clusters. The partial delocalized model has been improved in the MO analysis for the cluster with non-equivalent structure.更多还原