Method of Alternant Orbitals for Allyl
- 1 January 1961
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 34 (1) , 72-73
- https://doi.org/10.1063/1.1731618
Abstract
The π-electron correlation energy and ground-state wave function for allyl are calculated by the method of alternant orbitals. This method accounts for 98.8% of the correlation energy given by the configuration interaction treatment. The atomic orbital spin density matrix obtained with this approximation is also included.Keywords
This publication has 11 references indexed in Scilit:
- Spin Densities in Odd Alternant Hydrocarbon RadicalsThe Journal of Chemical Physics, 1960
- Errata: Spin Density Matrices for Paramagnetic MoleculesThe Journal of Chemical Physics, 1959
- Spin Density Matrices for Paramagnetic MoleculesThe Journal of Chemical Physics, 1958
- Theoretical Electronic Spectrum of the Allyl SystemThe Journal of Chemical Physics, 1957
- Complete π-Electron Treatment of Allyl Radical and Allyl IonThe Journal of Chemical Physics, 1955
- Application of the Alternant Orbital Method to BenzeneJournal of the Physics Society Japan, 1955
- Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation EffectsPhysical Review B, 1955
- The electronic spectra of conjugated hydrocarbonsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1953
- A Study of Two-Center Integrals Useful in Calculations on Molecular Structure. IThe Journal of Chemical Physics, 1951
- Molecular Orbital Calculations of the Lower Excited Electronic Levels of Benzene, Configuration Interaction IncludedThe Journal of Chemical Physics, 1950