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

Research output: Contribution to journalArticle

9 Citations (Scopus)

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

Fingerprint

Carbon
orbitals
carbon
flexibility
Gases
vapor phases
Oxygen
oxygen

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

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

In: Chemical Physics Letters, Vol. 192, No. 2-3, 01.05.1992, p. 199-204.

Research output: Contribution to journalArticle

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