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Additivity model calculations of UHF spin densities and charge densities in methyl-substituted radical cations (1979)

Sharma, Krishan K. ; Boyd, Russell J.

Springer

Theoretical chemistry accounts 53 (1979), S. 309-317

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ISSN: 1432-2234

Keywords: Additivity model ; UHF spin densities and charge densities ; Heteroatom model ; Radical cations

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00555690

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