Self-Consistent Group Calculations on Polyatomic Molecules. IV. Substituted Methanes

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Abstract
The SCGF calculations are reported for the ground state of ethane, methylamine, methanol, and methyl fluoride. A minimal basis of contracted Gaussians was used and optimum hybridization was determined for each of the molecules by systematic variation of the hybridization parameters until the total electronic energy was a minimum. The failure of the SCGF calculations to reproduce rotational barrier heights and the dependence of the properties of the methyl group on the molecular environment are discussed in some detail.