SCF Calculations of Spin-Density Distributions in Heteroatom Radicals
- 15 February 1963
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 38 (4) , 917-919
- https://doi.org/10.1063/1.1733784
Abstract
Unpaired spin densities for a series of prototype heteroatom radicals (p-benzosemiquinone, o-benzosemiquinone, pyrogallolsemiquinone, and 2,5-dihydroxy-p-benzosemiquinone) are calculated using McLachlan's SCF theory with variation of MO parameters. Agreement with ESR hyperfine splittings is considerably improved relative to that obtained by means of Hückel MO theory.Keywords
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