Magnetic and redox properties in hydroxo
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Andrea Caneschi; Fabrizia Fabrizi de Biani; Lars Kloo; Piero Zanello
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Article
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1999
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John Wiley and Sons
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English
โ 458 KB
๐ 1 views
DFT calculations were carried out in order to deduce the dependence of ลฝ . magnetic coupling on the structure of doubly hydroxideralkoxide-bridged diiron III dimers. The broken-symmetry formalism was employed to calculate the magnetic exchange parameter J. The potential surfaces of the ground state