Modeling tetrahedral edge shared defect sites on dehydroxylated silica: A molecular orbital study
Conference
·
OSTI ID:567883
- Univ. of Florida, Gainesville, FL (United States)
The characteristic infrared (IR) bands at 908, 888 and 940 cm{sup -1} associated with tetrahedral edge shared defect sites on dehydroxylated silica have been investigated using cyclo-disilicic acid and cyclosiloxane molecules as models. The PM3 molecular orbital method applied to these molecules yields IR spectra in good agreement with experiment. Theoretical IR spectra generated from {sup 18}O labeled Si-O-Si bridging bonds show isotopic shifts consistent with experiment.
- OSTI ID:
- 567883
- Report Number(s):
- CONF-9505249--
- Country of Publication:
- United States
- Language:
- English
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