Extended Hückel molecular orbital calculations on some titanium–oxygen systems

15 August 1968

journal article
Published by Canadian Science Publishing in Canadian Journal of Chemistry

Vol. 46 (16) , 2667-2674
https://doi.org/10.1139/v68-439

Abstract

Extended Hückel molecular orbital calculations have been performed on localized TiO₆⁸⁻ units with the precise geometry of such a unit in solid rutile, anatase, and brookite TiO₂ and tetragonal BaTiO₃. The relative values of one-electron energy levels in these compounds are obtained in terms of a "self-consistent" charge and population calculation. Examination of the resulting energy levels and charge distributions has led to reasonable explanations of previously unexplained data on (1) the visible and near-ultraviolet absorption spectra of these compounds, (2) the low energy X-ray absorption edges of rutile, anatase, and brookite TiO₂, and (3) the pressure dependence of the absorption edges of rutile TiO₂ and tetragonal BaTiO₃.

Keywords

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