Ab initio determination of the heat of formation of ketenyl (HCCO) and ethynyl (CCH) radicals

P. Szalay, A. Tajti, John F. Stanton

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29 Citations (Scopus)

Abstract

The heats of formation of ketenyl (HCCO) and ethynyl (CCH) radicals have been obtained from high level ab initio calculations. A set of reactions involving HCCO, CCH and species with well-known heats of formation has been considered. The reaction enthalpies have been calculated from the total energy of the species involved. These calculations include a non-relativistic electronic energy from extrapolated coupled-cluster calculations (up to CCSDTQ), corrections for scalar relativistic and spin-orbit effects, as well as the diagonal Born-Oppenheimer correction. This study also presents an accurate equilibrium geometry for HCCO as well as harmonic and fundamental frequencies for both HCCO and CCH.

Original languageEnglish
Pages (from-to)2159-2168
Number of pages10
JournalMolecular Physics
Volume103
Issue number15-16
DOIs
Publication statusPublished - Aug 10 2005

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heat of formation
Hot Temperature
Orbit
Enthalpy
Orbits
enthalpy
scalars
orbits
harmonics
Geometry
energy
geometry
electronics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio determination of the heat of formation of ketenyl (HCCO) and ethynyl (CCH) radicals. / Szalay, P.; Tajti, A.; Stanton, John F.

In: Molecular Physics, Vol. 103, No. 15-16, 10.08.2005, p. 2159-2168.

Research output: Contribution to journalArticle

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