两个典型氧桥三核铁髥配合物[Fe_3O(O_2CCH_2OC_6H_5)_6(3H_2O)]和[Fe_3O(TIEO)_2(O_2CPh)_2Cl_3]的局域自旋和磁性质的理论探讨(英文)

A Theoretical Examination on the Local Spins and Magnetic Properties of Two Typical Oxo-bridged Trinuclear Iron(Ⅲ) Complexes [Fe_3O(O_2CCH_2OC_6H_5)_6(3H_2O)] and [Fe_3O(TIEO)_2(O_2CPh)_2Cl_3]

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 local spin and magnetic properties of two typical oxo-bridged trinuclear iron （Ⅲ） complexes [Fe3O（O2CCH2OC6H5）6（3H2O）] （complex 1） and [Fe3O（TIEO）2（O2CPh）2Cl3] （complex 2） were examined based on the ABLSH method, which just replaces the semiempirical wave functions of the ZILSH method with ab initio ones （UHF or UDFT wave functions）. The calculated local spin results are comparable to previous ones and the obtained pariwise exchange coupling constants are in well agreement with experiments. This method can be a new implement for the studies on the magnetic systems with Heisenberg model （HM）.