Ground-state properties of some heterocyclics
- 1 January 1961
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 4 (1), 25-31
- https://doi.org/10.1080/00268976100100031
Abstract
The self-consistent bond orders for the ground states of a number of heterocyclic molecules are calculated by a steepest descents method. The parameters used are those of McWeeny and Peacock whose value of the electronegativity parameter is much smaller than has been customary. The dipole moments are deduced and found to be in as good agreement with experiment as those calculated with larger electronegativity parameters. The CC bond lengths are also calculated for acridine and found to be in excellent agreement with experiment.Keywords
This publication has 24 references indexed in Scilit:
- Applications of quantum mechanics in theoretical chemistryReports on Progress in Physics, 1959
- The Electronic Structure and Spectra of some Nitrogen HeterobenzenesProceedings of the Physical Society. Section A, 1957
- The density matrix in self-consistent field theory I. Iterative construction of the density matrixProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1956
- Theory of the Electronic Spectra and Structure of the Polyacenes and of Alternant HydrocarbonsThe Journal of Chemical Physics, 1956
- The inclusion of overlap in molecular orbital calculations on heterocyclic moleculesTransactions of the Faraday Society, 1955
- A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. I.The Journal of Chemical Physics, 1953
- Calculation of Electric Dipole Moments of Some HeterocyclicsThe Journal of Chemical Physics, 1951
- The calculation of the electric dipole moments of some conjugated heterocyclic compoundsTransactions of the Faraday Society, 1951
- A theoretical investigation of the distribution of electrons in some heterocyclic molecules containing nitrogenTransactions of the Faraday Society, 1947
- A Quantum Mechanical Discussion of Orientation of Substituents in Aromatic MoleculesJournal of the American Chemical Society, 1935