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用从头算波函数(UHF或UDFT波函数)代替ZILSH方法中的半经验波函数得到了ABLSH方法,接着用该方法研究了两个典型氧桥三核铁髥配合物[Fe3O(O2CCH2OC6H5)6(3H2O)]和[Fe3O(TIEO)2(O2CPh)2Cl3]的局域自旋和磁性质。通过计算得到的局域自旋结果和前人的具有可比性,同时所得的磁交换耦合常数和实验值很吻合。该方法可作为研究海森堡型磁性系统(HM)的新工具。
The ABLSH method was obtained by using ab initio wave function (UHF or UDFT wave function) instead of the semi-empirical wave function in ZILSH method. Then, the two typical oxygen bridge triironuclear complexes [Fe3O (O2CCH2OC6H5) 6 ( 3H2O)] and [Fe3O (TIEO) 2 (O2CPh) 2Cl3]. The calculated local spin results are comparable with those of the predecessors. At the same time, the obtained magnetic exchange coupling constants agree well with the experimental ones. This method can be used as a new tool for studying the Heisenberg-type magnetic system (HM).