Molecular-Orbital Theory for Infinite Systems: Regular Polymer Chains
- 15 March 1971
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 54 (6), 2667-2673
- https://doi.org/10.1063/1.1675230
Abstract
A CNDO (complete neglect of differential overlap) molecular theory for infinite polymers has been developed and applied to two simple examples. It is found that the simplications of the SCF (self‐consistent field) polymer equation under the CNDO approximation are sufficient to bring complex biological polymers within the reach of theoretical methods. Problems arising from the convergence of the SCF method of infinite systems are discussed.Keywords
This publication has 11 references indexed in Scilit:
- Self-Consistent Field Theory for the Electronic Structure of PolymersThe Journal of Chemical Physics, 1969
- Simple Lcao band calculation for the ideal polyethylene chainChemical Physics Letters, 1968
- Approximate Self-Consistent Molecular-Orbital Theory. V. Intermediate Neglect of Differential OverlapThe Journal of Chemical Physics, 1967
- Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 SystemsThe 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
- Energy-Band Calculations for Periodic DNA Models in the Hückel ApproximationThe Journal of Chemical Physics, 1965
- The alternation of bond lengths in long conjugated chain moleculesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1959
- A Semi-empirical Theory of the Conjugated Systems II. Bond Alternation in Conjugated ChainsJournal of the Physics Society Japan, 1957
- Theory of Brillouin Zones and Symmetry Properties of Wave Functions in CrystalsPhysical Review B, 1936