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Non-empirical LCAO-MO-SCF calculations of the electronic structure of SiF2

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Abstract

Non-empirical LCAO-MO-SCF calculations on SiF2 using two Gaussian basis sets are reported. The larger basis set gives a calculated geometry in good agreement with experiment. The effect on the energy and population analysis of optimization of the Si 3d exponent was investigated. 3d orbitals are found to be much less important in the bonding than in the isoelectronic molecule SO2.

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  1. Department of Chemistry, University of St. Andrews, KY16 9ST, St. Andrews, Fife, Scotland

    Colin Thomson

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  1. Colin Thomson
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Thomson, C. Non-empirical LCAO-MO-SCF calculations of the electronic structure of SiF2 . Theoret. Chim. Acta 32, 93–100 (1973). https://doi.org/10.1007/BF00528482

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  • DOI: https://doi.org/10.1007/BF00528482

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