A study of the transferability of one and two-centre parameter values in the application of Pariser-Parr-Pople type methods to conjugated carbonyl compounds
- 1 January 1968
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 15 (4) , 367-376
- https://doi.org/10.1080/00268976800101221
Abstract
The unrestricted Hartree-Fock method has been applied to the calculation of the π-electron spin densities in a number of conjugated carbonyl radicals and anion radicals, the parameters being those previously used in the interpretation of the ionization potentials and electronic spectra of the corresponding closed shell molecules. The results have been compared with measured E.S.R. proton hyperfine coupling constants and, in general, there is a disappointing agreement between theory and experiment. Some reasons for this are suggested. An assessment is made of the transferability of parameter values in Pariser-Parr-Pople type calculations of different physical properties.Keywords
This publication has 31 references indexed in Scilit:
- Oxygen−17 Hyperfine Splitting Constants in the ESR Spectra of p-Semiquinones—17OThe Journal of Chemical Physics, 1967
- Chemical applications of oxygen-17 nuclear and electron spin resonanceQuarterly Reviews, Chemical Society, 1967
- Open shell SCF MO CI calculation of spin density distributionsTheoretical Chemistry Accounts, 1966
- Unrestricted Hartree—Fock Calculations. II. Spin Properties of Pi-Electron RadicalsThe Journal of Chemical Physics, 1965
- Unrestricted Hartree—Fock Calculations. I. An Improved Method of Computing Spin PropertiesThe Journal of Chemical Physics, 1964
- Spin Resonance and Hyperfine InteractionReviews of Modern Physics, 1963
- Spin Density in Pyrene Negative IonThe Journal of Chemical Physics, 1961
- Self-consistent field theory of the electron spin distribution in π-electron radicalsMolecular Physics, 1960
- Electron Densities in Semiquinones by Paramagnetic ResonanceThe Journal of Chemical Physics, 1956
- Self-Consistent Orbitals for RadicalsThe Journal of Chemical Physics, 1954