Spin Densities in Odd Alternant Hydrocarbon Radicals
- 1 January 1960
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 32 (1) , 176-181
- https://doi.org/10.1063/1.1700894
Abstract
The spin densities at the starred and unstarred carbon atoms of odd alternant hydrocarbon radicals have been calculated using the method of alternant molecular orbitals introduced by Löwdin. The spin densities at unstarred positions are shown to be negative in sign and to depend upon the electron correlation parameter θ. Observed spin densities on one carbon atom can be used to estimate θ and to calculate spin densities on other carbon atoms. Illustrative calculations for the cases of triphenylmethyl and perinaphthenyl are described.Keywords
This publication has 23 references indexed in Scilit:
- The signs of the valence bond wave functions in an alternant hydrocarbonMolecular Physics, 1959
- Electron Spin Resonance Spectra of Aromatic Mononegative and Monopositive Ions1Journal of the American Chemical Society, 1958
- Electron Spin Resonance and Electronic Structure of Triphenylmethyl1,2Journal of the American Chemical Society, 1958
- Spin Densities in the Perinaphthenyl Free RadicalThe Journal of Chemical Physics, 1958
- Negative Spin Densities in Aromatic RadicalsThe Journal of Chemical Physics, 1957
- Free Radical from PerinaphtheneThe Journal of Chemical Physics, 1957
- Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation EffectsPhysical Review B, 1955
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951
- The electronic structure of conjugated systems. VIProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1950
- Note on the method of molecular orbitalsMathematical Proceedings of the Cambridge Philosophical Society, 1940