Journal of Nuclear Fuel Cycle and Environment
Online ISSN : 2186-7135
Print ISSN : 1884-7579
ISSN-L : 1343-4446
Research Article
Structure of Ringed Silicate Cluster and Amorphous Silica
-Applicability of Semi-Empirical Molecular Orbital Calculation-
Shinya NagasakiKotaro NakataSatoru TsushimaSatoru TanakaAtsuyuki Suzuki
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JOURNAL FREE ACCESS

1998 Volume 5 Issue 1 Pages 73-79

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Abstract
  By using the semi-empirical molecular orbital calculation code MOPAC, the structure of ringed silicate cluster such as the bond distance and bond angle of Si-O-Si, the formation free energy and infrared spectra were evaluated as a function of the number of Si. Infrared spectra of amorphous silica were experimentally observed at different temperatures, and compared with the evaluated ones by MOPAC. It was suggested that MOPAC is a useful tool for structure estimation of amorphous silica.
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© 1998 Division of Nuclear Fuel Cycle and Environment, Atomic Energy Society of Japan
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