Ab initio simulation of photoinduced transformation of small rings in amorphous silica

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 7, 2005, Pages

  Donadio, Davide ^a   Bernasconi, Marco ^b  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

SILICON DIOXIDE;

AB INITIO CALCULATION; ARTICLE; ELECTRON SPIN RESONANCE; LASER; LIGHT; MAGNETIC FIELD; MOLECULAR DYNAMICS; RING OPENING;

EID: 15744365672     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.073307     Document Type: Article

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24. 1-NBOHC distances below 5 Å for the B3LYP functional and below 5.4 Å for the BLYP functional. The calculations have been performed with the code Gaussian98 [GAUSSIAN98, M. J. Frisch, G. W. Trucks, H. B. Schlegel et al. (Gaussian Inc., Pittsburgh, PA, 1998)] and the 6-311+G* basis set which provides a good description of point defects in silica [G. Pacchioni and M. Vitiello, J. Non-Cryst. Solids 245, 175 (1999)].
25. 1-NBOHC distances below 5 Å for the B3LYP functional and below 5.4 Å for the BLYP functional. The calculations have been performed with the code Gaussian98 [GAUSSIAN98, M. J. Frisch, G. W. Trucks, H. B. Schlegel et al. (Gaussian Inc., Pittsburgh, PA, 1998)] and the 6-311+G* basis set which provides a good description of point defects in silica [G. Pacchioni and M. Vitiello, J. Non-Cryst. Solids 245, 175 (1999)].
26. 1-NBOHC distances below 5 Å for the B3LYP functional and below 5.4 Å for the BLYP functional. The calculations have been performed with the code Gaussian98 [GAUSSIAN98, M. J. Frisch, G. W. Trucks, H. B. Schlegel et al. (Gaussian Inc., Pittsburgh, PA, 1998)] and the 6-311+G* basis set which provides a good description of point defects in silica [G. Pacchioni and M. Vitiello, J. Non-Cryst. Solids 245, 175 (1999)].