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Additivity model calculations of UHF spin densities and charge densities in methyl-substituted radical cations
Authors:Krishan K. Sharma  Russell J. Boyd
Affiliation:(1) Department of Chemistry, Dalhousie University, B3H 4J3 Halifax, N.S., Canada
Abstract:By use of a heteroatom model for the methyl group and an additivity model for spin densities, the unrestricted Hartree-Fock after annihilation (UHFAA) results for the radical cations of naphthalene, 1-methylnaphthalene and 2-methylnaphthalene are used to predict the spin densities in the pgr-electron approximation in the corresponding cations of di-, tri- and tetramethylnaphthalenes. The additivity model approach is shown to be equally successful for charge densities.
Keywords:Additivity model  UHF spin densities and charge densities  Heteroatom model  Radical cations
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