Electronic Structure of Oxygen Dangling Bond in GlassySiO2: The Role of Hyperconjugation

The electronic structure and the nature of optical transitions in oxygen dangling bond in silica glass, the nonbridging oxygen hole center (NBOHC), were calculated. The calculation reproduced well the peak positions and oscillator strengths of the well-known optical absorption bands at 2.0 and 4.8 eV, and of the recently discovered absorption band at 6.8 eV. The 2.0 eV band was attributed to transition from the $\ensuremath{\sigma}$ bond between Si and dangling oxygen to nonbonding $\ensuremath{\pi}$ orbital on the dangling oxygen. The uniquely small electron-phonon coupling associated with the 2.0 eV transition is explained by stabilization of Si-O bond in the excited state by hyperconjuga…