Energetics of the protonation of CO - Implications for the observation of HOC(+) in dense interstellar clouds

Details Energetics of the protonation of CO - Implications for the observation of HOC(+) in dense interstellar clouds Energetics of the protonation of CO - Implications for the observation of HOC(+) in dense interstellar clouds

Oct 1984

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1984jchph..81.3603d&link_type=abstract

Journal of Chemical Physics (ISSN 0021-9606), vol. 81, Oct. 15, 1984, p. 3603-3611. Research supported by the U.S. National Rese

Physics

Chemical Physics

32

Carbon Monoxide, Formyl Ions, Interstellar Chemistry, Interstellar Matter, Ionic Reactions, Molecular Clouds, Proton Impact, Affinity, Hydrogen Clouds, Ionic Collisions, Molecular Collisions

Scientific paper

A 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.

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