运用Gaussian 94W量子化学程序包 ,采用LanL2DZ基组 ,对草酰胺桥联双核铜配 (聚 )合物结构单元Cu2 (oxen) (OH) 2 [H2 oxen =N ,N’ 二 ( 2 胺乙基 )草酰胺 ](包括顺、反构型及其单、三重态电子组态 )进行从头算研究 ,探讨该配合物结构单元的稳定性 ,并从电荷布居及分子轨道组成等电子结构特征分析这种配合物反式三重态比较稳定的原因 .计算结果与实验规律相符合 . The chemical structure of Cu2 (oxen) (OH) 2 [H2 oxen = N, N ’bis (2-aminoethyl) oxalate bridged binuclear copper ) Oxalamides] (including cis, trans configuration and their single and triplet electronic configuration) to study the stability of the structural unit of the complex, and from the electronic structure characteristics such as charge population and molecular orbital composition The reason for the relatively stable trans-triplet state of this complex is in agreement with the experimental results.