Abstract
An extended Hueckel analysis of O/sub 2//sup -/ adsorbed on Ti ions on oxide supports is presented. The potential energy surface is obtained for deformations between the two limiting structures of the O/sub 2//sup -/ parallel to the surface and end-on. A stable conformation is found for the parallel form, consistent with recent ESR results, and there is a maximum in energy between the two limiting structures. The observed near equality of the ESR hyperfine splittings of the two O atoms is found to be consistent with a small tilting of the O/sub 2/ axis from the parallel conformation (i.e., < 10/sup 0/). A low barrier for planar rotation of O/sub 2//sup -/ about the axis perpendicular to the surface is also found, consistent with the small activation energy obtained from ESR line-shape analysis. The predicted g-tensor components allow unambiguous assignment of the ESR results, and a discussion is given on how variations in the extended Hueckel parameters improve agreement with experiment. 5 figures, 1 table.
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