CAJ | 학술논문

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(Ⅲ)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.
용종두산파함수(UHF혹UDFT파함수)대체ZILSH방법중적반경험파함수득도료ABLSH방법,접착용해방법연구료량개전형양교삼핵철(Ⅲ)배합물[Fe3O(O2CCH2OC6H5)6(3H2O)]화[Fe3O(TIEO)2(O2CPh)2Cl3]적국역자선화자성질.통과계산득도적국역자선결과화전인적구유가비성,동시소득적자교환우합상수화실험치흔문합.해방법가작위연구해삼보형자성계통(HM)적신공구.
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).