Theory of H− in SiO2

Abstract We present an ab initio molecular orbital study of H in SiO 2 with special emphasis on H − . We have calculated equilibrium geometries, vibrational spectra, binding energies and electrical levels. For the electrical levels, we have included long-range polarization effects in three approximations. We compare our results to those of Yokozawa and Miyamoto and others. We find that H 0 is unstable in SiO 2 . However, we find that, rather than disproportionate, it prefers to dimerize. We also predict that H 0 is a deep electron trap. Finally, we find that long-range polarization effects are crucially important for obtaining even qualitatively correct values for electrical levels.