Ab initio calculation of distortion and bonding energy components of the cis-trans conversion energy for formic, thiolformic and thionformic acids

Philip George, Charles W. Bock, Ann Schmiedekamp

Research output: Contribution to journalArticle

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Abstract

The energy change in the formation of the intramolecular hydrogen-bonded ring conformers of formic, thiolformic and thionformic acids from the chain conformers has been divided up into distortion and bonding energy components, following the treatment of Smit, Derissen, and van Duijneveldt for the formation of the formic acid dimer.

Original languageEnglish (US)
Pages (from-to)127-130
Number of pages4
JournalChemical Physics Letters
Volume80
Issue number1
DOIs
StatePublished - May 15 1981

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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