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在探讨过渡金属原子簇化合物的金属——金属键的本质时,簇电荷的影响已引起人们的注意。簇电荷对金属——金属键的作用比较复杂,其中有价电子的成键效应和金属原子氧化数变化所产生的电荷效应。键长与簇电荷之间很难找到简单的关系。Cotton等曾对此问题做过初步讨论,但尚缺定量或半定量的理论计算依据,本文采用改进的电荷自洽EHMO程序(MAD—SCCO-EHMO)计算一系列Mo,Tc,Ru,Rh,和Re等二核簇的电子结构,根据M(?)lliken重迭集居分析,讨论簇电荷对金属——金属键的影响。
The impact of cluster charge has drawn much attention in exploring the nature of metal-metal bonds in transition metal cluster compounds. The effect of cluster charge on the metal-metal bond is rather complicated, in which the charge effect caused by the bond-forming effect of the valence electron and the change of the oxidation number of the metal atom. It is hard to find a simple relationship between bond length and cluster charge. Cotton et al. Have conducted preliminary discussions on this issue, but there is still no quantitative or semi-quantitative theoretical basis for calculation. In this paper, a series of Mo, Tc, Ru, Rh, And Re and other two-core cluster electronic structure, according to M (?) Lliken overlapping cluster analysis to discuss the cluster charge on the metal - metal bond.