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本文运用原子簇化合物键价计算公式 ,对过渡金属羰基簇合物成键情况进行了分析 ,利用金属键轨道数 ,价非键轨道数和金属配体成键轨道数计算簇合物价轨道总数 .计算结果表明 :簇合物价轨道总数与金属键轨道数成线性关系 ,BT=9N -Bn.对于一般簇合物其价轨道总数与Lauher的EHMO计算结果 ,与唐敖庆的结构拓扑规则一致 ,对于反常的高核簇合物其价轨道总数与按化学式计算的 1/ 2VE相吻合
In this paper, the bond formation of transition metal carbonyl clusters was analyzed by using the bond price calculation formula of cluster compounds, and the total number of cluster orbital valances was calculated by the number of metal orbital, the number of nonbonded orbital and the number of metal ligands. The calculated results show that the total number of valence orbitals of the cluster has a linear relationship with the number of metal bond orbital, BT = 9N -Bn. For the total valence orbital of the general cluster and the Lauer’s EHMO calculation results are consistent with the structural topology of Tang Aoqing, The total number of valence orbital of high-core clusters coincides with 1 / 2VE calculated by chemical formula