The Geometries of Chlorobenzenes as obtained from Abinitio Calculations Empirically Corrected by Offset Forces

by Zhou, Xuefeng; Pulay, Peter; Fogarasi, Géza

Fully optimized geometries have been determined for chlorobenzene, o-, m- and p-dichlorobenzene and 1,3,5-trichlorobenzene at the ab initio Hartree-Fock level, using two different basis sets of double-zeta quality. To correct for systematic errors, the geometries have also been calculated by applying empirical corrections in the form of ''offset forces'' along the bond stretching coordinates. Beyond the overall agreement with experimental geometries, the best agreement is found with most recent results based on the combined analysis of various sources of information. The calculations also indicate that even the latter may contain uncertainties in the fine details of the ring distortions.

Journal
Journal of Molecular Structure-Theochem
Volume
96
Year
1992
Start Page
147
ISBN/ISSN
2210-2728; 0166-1280
DOI
10.1016/0166-1280(92)87137-O