SCF-X-ALPHA-SW MO STUDY OF FE-O AND FE-OH CHEMICAL-BONDS - APPLICATIONS TO THE MOSSBAUER-SPECTRA AND MAGNETOCHEMISTRY OF HYDROXYL-BEARING FE-3+ OXIDES AND SILICATES
作者： David M. Sherman
DOI: 10.1007/BF00310345
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摘要: Results of SCF-Xα-SW molecular orbital calculations on (FeO4(OH)2)7− and (FeO6)9− clusters are used to investigate the differences between Fe-O Fe-OH bonding in hydroxyl-bearing iron oxides silicates. The Fe3+-OH− bond is more ionic, has a smaller spinpolarization, then Fe3+-O2− bond. spinpolarizability OH− ligands explains why superexchange interactions hydroxo-bridged Fe3+ cations much weaker than those oxo-bridged cations.
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