A theoretical study of the H3(+) + CO protonation process. II - The formation of HOC(+)

Details A theoretical study of the H3(+) + CO protonation process. II - The formation of HOC(+) A theoretical study of the H3(+) + CO protonation process. II - The formation of HOC(+)

Mar 1990

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1990a%26a...229..253t&link_type=abstract

Astronomy and Astrophysics (ISSN 0004-6361), vol. 229, no. 1, March 1990, p. 253-258. Research supported by CNRS.

Astronomy and Astrophysics

Astrophysics

5

Carbon Monoxide, Configuration Interaction, Cosmochemistry, Hydrogen Ions, Protons, Electron Orbitals, Interstellar Matter, Molecular Interactions

Scientific paper

The minimum energy paths for protonation of CO by H(+) and H3(+) on the oxygen side have been investigated by means of multireference CI calculations. As for protonation on the carbon side, no barrier has been found to oppose the reaction. This conclusion is equally valid for the formation of the H3OC(+) complex or the triatomic HOC(+). The present work confirms the linear structure of HOC(+) at the multireference CI level. By contrast, H3OC(+) has no well defined geometry and appears as a fluxional molecule better described as a molecular complex between CO and a distorted H3(+); such a flexibility will result in very broad rotation bands that will make this system hardly detectable, even if it turns to be a sink for interstellar HOC(+).

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