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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

Physics and Chemistry of Minerals

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DOI: 10.1007/BF00309811

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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.

Additional Publication Details

Publication type:
Article
Publication Subtype:
Journal Article
Title:
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
Series title:
Physics and Chemistry of Minerals
DOI:
10.1007/BF00309811
Volume
14
Issue:
4
Year Published:
1987
Language:
English
Publisher location:
Springer-Verlag
Larger Work Type:
Article
Larger Work Subtype:
Journal Article
First page:
364
Last page:
367
Number of Pages:
4