The atomic and electronic structure of H- ions which substituted for O2- ions in regular sites in crystals were calculated by using an ab initio Hartree-Fock cluster approach and its semi-empirical version: intermediate neglect of differential overlap. The theoretical optical absorption energy was predicted to be 10eV. This was supported by an analysis of experimental data for H- centers in a series of ionic crystals. The Hartree-Fock simulation of H- ion diffusion via direct interstitial hops along the [100] axis predicted an activation energy of about 3eV.

Ab initio and Semi-Empirical Calculations of H- Centers in MgO Crystals. M.M.Kuklja, E.V.Stefanovich, E.A.Kotomin, A.I.Popov, R.González, Y.Chen: Physical Review B, 1999, 59[3], 1885-90