Molecular orbital (SCF-X??-SW) theory of metal-metal charge transfer processes in minerals - II. Application to Fe2+ ??? Ti4+ charge transfer transitions in oxides and silicates

Sherman, D. M.

Abstract:

A molecular orbital description, based on X??-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(t2 g) and Ti(t2 g) 3 d orbitals. ?? 1987 Springer-Verlag.

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70015138

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Sherman, D. M.

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367

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English

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Physics and Chemistry of Minerals

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Molecular orbital (SCF-X??-SW) theory of metal-metal charge transfer processes in minerals - II. Application to Fe2+ ??? Ti4+ charge transfer transitions in oxides and silicates; 1987; Article; Journal; Physics and Chemistry of Minerals; Sherman, D. M.