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Energetics of the protonation of CO - Implications for the observation of HOC(+) in dense interstellar cloudsA number of molecular species on the H3CO(+) energy hypersurface is examined. Ab initio molecular orbital theory is used to determine the structures and relative energetics of the two isomers of HCO(+) and HOC(+) together with the affinity of CO for protonation at either end. The proton affinities of H2 and H2CO are also examined. The calculations are performed using large basis sets and include the effects of electron correlation. The calculated vibrational frequencies are used to correct for zero point energy differences. The results show that the proton affinities of H2 and CO to form HOC(+) are within 1 kcal of each other. The calculations demonstrate that there is no thermodynamic driving force to form HOC(+) in collisions of H3(+) with CO, and that the formation of HCO(+) in such collisions is very exoergic. A plausible mechanism is suggested to explain the differences observed between the laboratory and the interstellar medium.
Document ID
19850032117
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Dixon, D.
(DuPont de Nemours and Co., Central Research and Development Dept., Wilmington DE, United States)
Komornicki, A.
(Polyatomics Research Institute Mountain View, CA, United States)
Kraemer, W. P.
(Max-Planck-Institut fuer Physik und Astrophysik Garching, Germany)
Date Acquired
August 12, 2013
Publication Date
October 15, 1984
Publication Information
Publication: Journal of Chemical Physics
Volume: 81
ISSN: 0021-9606
Subject Category
Astrophysics
Accession Number
85A14268
Funding Number(s)
CONTRACT_GRANT: NCC2-154
Distribution Limits
Public
Copyright
Other

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