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

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Four equilibrium conformers are identified for the NNO-HCN complex. Coupled cluster calculations with the first-order correlation orbitals indicate that the oxygen-hydrogen-bonded linear structure has the lowest energy, by 0.26 kcal/mol lower, than the experimentally characterized "slipped parallel" structure. The result lends support to suggestions that there should be at least two stable isomers of NNO-HCN in the gas phase.

Original languageEnglish (US)
Pages (from-to)281-286
Number of pages6
JournalChemical Physics
Volume165
Issue number2-3
DOIs
StatePublished - Sep 15 1992

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Isomers
suggestion
Hydrogen
isomers
Gases
vapor phases
Oxygen
orbitals
oxygen
hydrogen
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

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

In: Chemical Physics, Vol. 165, No. 2-3, 15.09.1992, p. 281-286.

Research output: Contribution to journalArticle

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