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Molecular orbital (SCF-Xα-SW) theory of metal-metal charge transfer processes in minerals

II. Application to Fe2+ → Ti4+ charge transfer transitions in oxides and silicates

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Abstract

A molecular orbital description, based on Xα-Scattered wave calculations on a (FeTiO10)14− cluster, is given for Fe2+ → Ti4+ charge transfer transitions in minerals. The calculated energy for the lowest Fe2+ → Ti4+ metal-metal charge transfer transition is 18040 cm−1 in reasonable agreement with energies observed in the optical spectra of Fe-Ti oxides and silicates. As in the case of Fe2+ → Fe3+ charge transfer in mixed-valence iron oxides and silicates, Fe2+ → Ti4+ charge transfer is associated with Fe-Ti bonding across shared polyhedral edges. Such bonding results from the overlap of the Fe(t 2g ) and Ti(t 2g ) 3d orbitals.

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  1. U.S. Geological Survey, 959 National Center, 22092, Reston, VA, USA

    David M. Sherman

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  1. David M. Sherman
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Sherman, D.M. Molecular orbital (SCF-Xα-SW) theory of metal-metal charge transfer processes in minerals. Phys Chem Minerals 14, 364–367 (1987). https://doi.org/10.1007/BF00309811

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  • DOI: https://doi.org/10.1007/BF00309811

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