Molecular Structure of a Surface Superoxide Radical Anion on MgO

Using the MINDO/3 method the coadsorption of dihydrogen and dioxygen molecules on dehydroxylated magnesium oxide is considered and a molecular model for the adsorbed superoxide radical anion O₂ is proposed on the basis of the results obtained; both the optimized geometrical characteristics and the calculated set of hyperfine coupling tensor (B) data are in good agreement with the experimental set.