Refinement of the SAVE–SCF–MO–CNDO theory. Part I. Bonding parameters
- 1 January 1969
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in J. Chem. Soc. A
- p. 2598-2600
- https://doi.org/10.1039/j19690002598
Abstract
Bonding parameters based on the dissociation energies of the first-row homonuclear diatomic molecules are shown to give more accurate bonding energies for a large range of polyatomic molecules than the bonding parameters based on the dissociation energy of H2, within the Semi-empirical All Valence Electrons (SAVE) SCF–MO–CNDO Theory. The change in bonding parameters makes little difference in the prediction of other physical properties.Keywords
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