A comment on the application of Hartree-Fock perturbation theory to pi-electron systems
- 1 January 1967
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 13 (6) , 509-515
- https://doi.org/10.1080/00268976700101431
Abstract
Perturbation methods of semi-empirical pi-electron theory are related to those of ab initio calculations. Three different procedures are discussed which are the analogues of (i) Hartree-Fock theory plus correlation corrections, (ii) the coupled Hartree-Fock procedure and (iii) a particular form of variational-perturbation theory. It is found that (i) and (ii) will give very similar results but that (iii) leads to ambiguous results. As an illustration, calculations are made on the pi-electron contribution to the electric polarizability of ethylene and benzene and these calculations amply confirm the theoretical expectations.Keywords
This publication has 14 references indexed in Scilit:
- Hartree—Fock Theory of Atomic PropertiesThe Journal of Chemical Physics, 1967
- Self-Consistent Perturbation Theory. I. General Formulation and Some ApplicationsThe Journal of Chemical Physics, 1966
- Self-consistent perturbation theory for conjugated moleculesTheoretical Chemistry Accounts, 1966
- Improvement of Uncoupled Hartree—Fock Expectation Values for Physical PropertiesThe Journal of Chemical Physics, 1966
- Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH MoleculeThe Journal of Chemical Physics, 1963
- Ring currents and their effects in aromatic moleculesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1962
- Properties of the self-consistent field treatment of conjugated moleculesMolecular Physics, 1960
- Molecular orbital perturbation theory II. Charge displacement and stabilization in conjugated moleculesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1955
- Molecular orbital perturbation theory II. Charge displacement and stabilization in conjugated moleculesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1955
- The electronic structure of conjugated systems I. General theoryProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1947