【摘要】 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相吻合更多还原

【Abstract】 The formation situation of the band for transition metallic carbonyl cluster compounds is analysed with the bond valence formula for atomic cluster compounds. The total of valence bonding MO is calculated by adding up the number of metal bonding MO, the number of nonbonind MO and the metalligand bonding. It turns out that the relation between the total of VBMO and the number of metal bonding MO is linear. The total of VBMO for the common transition metalic carbonyl cluster compounds is consistent with the results of Lauher’s EHMO and Tangaoqing’s structural rule. The total of VBMO for the rare multinuclear cluster compounds is in conformity with 1/2VE of cluster.更多还原