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
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