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2001

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Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/150617

Optical properties of peroxy radicals in silica: Multiconfigurational perturbation theory calculations

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https://doi.org/10.1063/1.1355986

Resum

The low-lying electronic transitions in a peroxy radical, wSi-O-O¿, a fundamental radiation induced point defect in silicon dioxide, have been investigated by means of ab initio multiconfiguration perturbation theory calculations, CASPT2, and cluster models. The accuracy of the computed transition energies and intensities as predicted by the CASPT2 approach has been checked by studying the exited state properties of two molecular analogues, the HOO¿ and CH3OO¿ radicals, and of a well-characterized paramagnetic defect in silica, the nonbridging oxygen center, wSi-O¿, for which unambiguous assignments exist. We found that the peroxy radical gives rise to two optical absorption bands, a very weak one at 0.7 eV and an intense one at 5.49 eV, in agreement with the experimental assignments of Radzig [V. A. Radzig, Chem. Phys. Reports 14, 1206 (1995)].

Matèries

Compostos de silici, Propietats òptiques

Matèries (anglès)

Silicon compounds, Optical properties

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citació

SOUSA ROMERO, Carmen, GRAAF, Coen de and PACCHIONI, Gianfranco. Optical properties of peroxy radicals in silica: Multiconfigurational perturbation theory calculations. Journal of Chemical Physics. 2001. Vol. 114, num. 14, pags. 6259-6264. ISSN 0021-9606. [consulted: 23 of May of 2026]. Available at: https://hdl.handle.net/2445/150617

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