Abstract
Calculations have been performed on the silyl and methyl halides, using the CNDO method and the photoelectron spectra of the silyl halides are interpreted from the results. Inclusion of d orbitals on silicon is found to be necessary so that the calculated ionisation potentials of silyl bromide and chloride are greater than the corresponding methyl compounds, in agreement with observation.
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One of us (J.J.) thanks the Scottish Education Department for a Maintenance Grant.
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Armstrong, D.R., Jamieson, J. & Perkins, P.G. The electronic structure of the silyl halides. Theoret. Chim. Acta 25, 396–399 (1972). https://doi.org/10.1007/BF00526572
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DOI: https://doi.org/10.1007/BF00526572