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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

Physics and Chemistry of Minerals

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DOI: 10.1007/BF00309811

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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.

Additional Publication Details

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