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应用EHMO方法计算了[CuCo(CO)_4]_n低聚物的能谱和无穷链能带.简单分析和具体计算表明,Gu—Co之间以双电子双中心键结合,Cu—Cu之间则成键较弱.对单体的电子结构研究表明,AuCo(CO)_4是不稳定的,因Au尚有余价,能与Lewis碱配位体结合或自身多聚.由四聚体[CuCo(CO)_4]_4的能谱可以得到[CuCo(CO)_4]_∞的近似能带,从而可以在统一基础上解释低聚体的能谱与无穷链的能带,为利用低聚物的理论计算和实验结果预言高聚物的物理及化学性质提供近似依据.
The energy spectra and infinite chain energy bands of [CuCo (CO) _4] _n oligomers have been calculated by EHMO method.A simple analysis and calculations show that the Cu-Cu intermetallics bond with Cu The bond formation is weaker.The electronic structure of the monomer shows that AuCo (CO) 4 is not stable, because Au has more than the price, with Lewis base ligand binding or self-polymerization by the tetramer [CuCo (CO) _4] _4 can get the approximate energy band of [CuCo (CO) _4] _∞, which can explain the energy spectrum of the oligomer and the energy band of the infinite chain on a unified basis. The theoretical calculations and experimental results predict the physical and chemical properties of polymers to provide an approximate basis.