Photoabsorption of the peroxide linkage defect in silicate glasses
First-principles quantum chemical techniques on cluster models have been used to investigate the photoabsorption of the peroxide linkage defect in silicate glasses. The effects of geometry, basis sets, and cluster size have been considered carefully to derive converged values for the low-lying excit...
Gespeichert in:
Veröffentlicht in: | The Journal of chemical physics 1999-11, Vol.111 (17), p.8039-8042 |
---|---|
Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
Zusammenfassung: | First-principles quantum chemical techniques on cluster models have been used to investigate the photoabsorption of the peroxide linkage defect in silicate glasses. The effects of geometry, basis sets, and cluster size have been considered carefully to derive converged values for the low-lying excitation energies. The lowest singlet-to-singlet transition is a weak absorption at 5.5 eV. A stronger valence absorption occurs at 6.8 eV. |
---|---|
ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.480137 |