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陈志达
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期刊论文
Magnetic Exchange Interactions in Oxo-Bridged Diiron (III) Systems: Density Functional Calculations Coupling the Broken Symmetry Approach
J. Phys. Chem. A, Vol. 105, No.42, 2001，-0001，（）：
The calculations on magnetic exchange interaction of Cl3FeOFeCl3 2- and the related modeling compounds were performed by using the density functional theory coupling the broken symmetry approach. The calculated results show the absence of a direct Cl3Fe-FeCl3 magnetic coupling and the effect of the terminal Cl ligands on magnetic exchange interaction in [Fe-O-Fe]4+, while the protonation of
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