无机化学学报

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 [Fe₃O(O₂CCH₂OC₆H₅)₆(3H₂O)] and [Fe₃O(TIEO)

作者	单位
韦吉崇	海南师范大学化学系，海口 571158 吉林大学理论和计算化学国家重点实验室，长春 130023
王燕	南京大学化学系，南京 210093
居冠之	吉林大学理论和计算化学国家重点实验室，长春 130023 南京大学化学系，南京 210093

摘要: 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。

关键词: 局域自旋 Fe₃O ZILSH 对称性破缺

基金项目:

Abstract: 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).

Keywords: local spin Fe₃O ZILSH broken symmetry

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韦吉崇,王燕,居冠之.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的理论探讨(英文)[J].无机化学学报,2006,22(10):1793-1801.

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