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Title: Optical properties of peroxy radicals in silica: Multiconfigurational perturbation theory calculations
Author: Sousa Romero, Carmen
Graaf, Cohen de
Pacchioni, Gianfranco
Keywords: Compostos de silici
Propietats òptiques
Silicon compounds
Optical properties
Issue Date: 2001
Publisher: American Institute of Physics
Abstract: 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)].
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It is part of: Journal of Chemical Physics, 2001, vol. 114, num. 14, p. 6259-6264
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ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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