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
Physics and Chemistry of Minerals
By: David M. Sherman
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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.
| Publication type | Article |
|---|---|
| Publication Subtype | Journal Article |
| Title | 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 |
| Series title | Physics and Chemistry of Minerals |
| DOI | 10.1007/BF00309811 |
| Volume | 14 |
| Issue | 4 |
| Year Published | 1987 |
| Language | English |
| Publisher | Springer |
| Description | 4 p. |
| First page | 364 |
| Last page | 367 |
| Online Only (Y/N) | N |
| Additional Online Files (Y/N) | N |
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