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A method for analysis of separate sigma and pi overlap populations in a system of very low symmetry has been proposed. The calculations are performed in Ti3O3, rutile, anatase, brookite and tetragonal barium titanate. The examination of the various bond overlap populations has led to reasonable explanation on the infrared absorption spectra of CO and CO3 chemisorption on rutile and anatase and the relative heats of formation of anatase, rutile and brookite.
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Yu‐Ping Hsia (1970) studied this question.
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