The geometries of chlorobenzenes as obtained from ab initio calculations empirically corrected by offset forces

Xuefeng Zhou, Peter Pulay, Geza Fogarasi

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3 Citations (Scopus)

Abstract

Fully optimized geometries have been determined for chlorobenzene, o-, m- and p-di-chlorobenzene 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.

Original languageEnglish
Pages (from-to)147-160
Number of pages14
JournalJournal of Molecular Structure: THEOCHEM
Volume277
Issue numberC
DOIs
Publication statusPublished - Dec 10 1992

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ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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