Additivity model calculations of UHF spin densities and charge densities in methyl-substituted radical cations |
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Authors: | Krishan K. Sharma Russell J. Boyd |
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Affiliation: | (1) Department of Chemistry, Dalhousie University, B3H 4J3 Halifax, N.S., Canada |
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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 -electron approximation in the corresponding cations of di-, tri- and tetramethylnaphthalenes. The additivity model approach is shown to be equally successful for charge densities. |
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Keywords: | Additivity model UHF spin densities and charge densities Heteroatom model Radical cations |
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