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...

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Veröffentlicht in:The Journal of chemical physics 1999-11, Vol.111 (17), p.8039-8042
Hauptverfasser: Stefanov, Boris B., Raghavachari, Krishnan
Format: Artikel
Sprache:eng
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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