C2H2CO complex. Ab initio calculations with the coupled-cluster method and first-order correlation orbitals

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Abstract

Three equilibrium conformers are identified for the C2H2CO complex. Coupled-cluster calculations with the first-order correlation orbitals indicate that the two linear structures, i.e. carbon- and oxygen-bonded, are isoenergetic and should coexist in the gas phase. However, due to smaller internal flexibility, the carbon-bonded complex should have a more definite structure.

Original languageEnglish (US)
Pages (from-to)199-204
Number of pages6
JournalChemical Physics Letters
Volume192
Issue number2-3
DOIs
StatePublished - May 1 1992

ASJC Scopus subject areas

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

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