Infra-red, electron paramagnetic resonance and x-ray photoemission spectral properties of point defects in silica from first-principle calculations

First-principle calculations based on cluster models have been performed to compute the observable electronic properties of a series of dia- and paramagnetic point defects in SiO2. Vibrational modes, hyperfine coupling constants, and core level binding energies have been determined at the Hartree-Fock and gradient corrected density functional theory levels and compared with the experimental infra-red, electron paramagnetic resonance and X-ray photoemission spectral features, when available. The results show the potential of the combined use of quantum mechanical calculations and spectroscopic measurements for the structural description of point defects in silica. (C) 1999 Elsevier Science B.V. All rights reserved.