Theoretica chimica acta

, Volume 60, Issue 4, pp 355–361 | Cite as

Conformation analysis of formic acid. Extended basis set SCF and CEPA calculations

  • Constantin Zirz
  • Reinhart Ahlrichs
Original Investigations


SCF computations using extended DZP and TZP basis sets have been performed to determine the structure of syn and anti formic acid and the transition state for rotation of the OH group. Effects of electron correlation were accounted for by means of CEPA calculations which predict the anti conformer to be 5 kcal/mol and the transition state 14.7 kcal/mol higher in energy than the syn conformer, with probable error estimates of 0.7 kcal/mol and 2 kcal/mol respectively.

Key words

Formic Acid Conformation analysis of ∼ 


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Copyright information

© Springer-Verlag 1981

Authors and Affiliations

  • Constantin Zirz
    • 1
  • Reinhart Ahlrichs
    • 1
  1. 1.Lehrstuhl für Theoretische Chemie, Institut für Physikalische Chemie und ElektrochemieUniversität KarlsruheKarlsruheFederal Republic of Germany

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