Abstract
The capability of quantum mechanical computation for the description of the geometric and electronic structure of molecules containing Si-F and Si-O bonds is assessed. For gas phase analogues of silicates, such as SiF4, geometric and energetic quantities can be calculated very accurately and many spectral properties, e.g. photoemission, x-ray absorption near edge and NMR spectra, can be evaluated with reasonable accuracy. Extension of such methods to molecular models for Si-O bond in solids yields accurate average Si-O bond properties and reproduces experimental trends but detailed values of such properties in particular solids are difficult to reproduce. The present status of band theoretical and ionic lattice techniques applied to SiO2 is also briefly discussed.
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Paper from Conference on Quantum Theory and Experiment, July 1986
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Tossell, J.A. Quantum mechanical studies of Si-O and Si-F bonds in molecules and minerals. Phys Chem Minerals 14, 320–326 (1987). https://doi.org/10.1007/BF00309804
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DOI: https://doi.org/10.1007/BF00309804