Localization and delocalization: Distinction between through space and through bond interactions
- 1 September 1982
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 77 (5) , 2454-2459
- https://doi.org/10.1063/1.444115
Abstract
We propose a special perturbation formalism based on the local Brillouintheorem to study the effects causing delocalization (’’tails’’) of bond orbitals. Assuming a given one‐electron Hamiltonian, an explicit recursion relation is derived for the tails to any order. It permits to distinguish between the ’’through space’’ effects caused by the direct interaction of bonds, and the ’’through bond’’ ones which appear in higher orders. Application of the results to SCF‐type theories indicates that only through space interactions like vicinal ones are orientation sensitive.Keywords
This publication has 26 references indexed in Scilit:
- Electrostatic isopotential maps for large biomoleculesInternational Journal of Quantum Chemistry, 1979
- Third-order energy using CNDO/2 and INDO Hamiltonian approximations in the modified PCILO methodCollection of Czechoslovak Chemical Communications, 1979
- Bond orbital models. Part 1.—Atomic charges from a fully localized SCF methodJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1979
- Group contributions to the electrostatic molecular potentialJournal of the American Chemical Society, 1976
- Towards a molecular orbital method for the conformational analysis of very large biomoleculesActa Physica Academiae Scientiarum Hungaricae, 1976
- Maximum overlap approximation calculations on polyatomic molecules: II. Calculations of dipole moments, charge distributions and carbon 13-proton coupling constantsChemical Physics, 1975
- Localized ab inito analysis of an electrocyclic reactionJournal of the American Chemical Society, 1974
- Direct determination of localized SCF orbitalsChemical Physics Letters, 1974
- Current Problems and Perspectives in the MO—LCAO Theory of MoleculesPublished by Elsevier ,1974
- Localized bond orbitals and the correlation problemTheoretical Chemistry Accounts, 1969