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Theoretica chimica acta

, Volume 53, Issue 4, pp 309–317 | Cite as

Additivity model calculations of UHF spin densities and charge densities in methyl-substituted radical cations

  • Krishan K. Sharma
  • Russell J. Boyd
Original Investigations

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 π-electron approximation in the corresponding cations of di-, tri- and tetramethylnaphthalenes. The additivity model approach is shown to be equally successful for charge densities.

Key words

Additivity model UHF spin densities and charge densities Heteroatom model Radical cations 

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Copyright information

© Springer-Verlag 1979

Authors and Affiliations

  • Krishan K. Sharma
    • 1
  • Russell J. Boyd
    • 1
  1. 1.Department of ChemistryDalhousie UniversityHalifaxCanada

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