Self-consistent extended Hückel theory. I
- 1 November 1973
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 59 (9), 5184-5188
- https://doi.org/10.1063/1.1680736
Abstract
A self‐consistent extended Hückel theory has been constructed. A new off‐diagonal approximation is presented. Results from calculations using the consistent extended Hückel method compare favorably to extended Hückel, iterative extended Hückel, CNDO, nonempirical, and experimental results.Keywords
This publication has 12 references indexed in Scilit:
- Self-Consistent Methods in Hückel TheoryThe Journal of Chemical Physics, 1968
- Valence-shell calculations on polyatomic moleculesTheoretical Chemistry Accounts, 1968
- Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functionsTheoretical Chemistry Accounts, 1968
- Extended Hückel Theory and the Shape of MoleculesThe Journal of Chemical Physics, 1967
- Iterative Extended Hückel TheoryThe Journal of Chemical Physics, 1966
- Approximate Self-Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential OverlapThe Journal of Chemical Physics, 1965
- Approximate Self-Consistent Molecular Orbital Theory. I. Invariant ProceduresThe Journal of Chemical Physics, 1965
- An Extended Hückel Theory. I. HydrocarbonsThe Journal of Chemical Physics, 1963
- One-Center Expansion Self-Consistent Field Molecular Orbital Electronic Wave Functions for XHn MoleculesThe Journal of Chemical Physics, 1962
- Internal Barrier in EthaneThe Journal of Chemical Physics, 1958