Ground-state properties of some heterocyclics
作者:
A.T. Amos,
G.G. Hall,
期刊:
Molecular Physics
(Taylor Available online 1961)
卷期:
Volume 4,
issue 1
页码: 25-31
ISSN:0026-8976
年代: 1961
DOI:10.1080/00268976100100031
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
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.
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