Tunnelling in the O + CO reaction

Details Tunnelling in the O + CO reaction Tunnelling in the O + CO reaction

Aug 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mnras.406.2213g&link_type=abstract

Monthly Notices of the Royal Astronomical Society, Volume 406, Issue 4, pp. 2213-2217.

Astronomy and Astrophysics

Astronomy

5

Astrochemistry, Molecular Processes, Ism: Molecules

Scientific paper

The importance of tunnelling in the formation of CO2 from O(3P) + CO at very low temperatures is studied with harmonic quantum transition state theory. To optimize the quantum transition state, we have used both fitted potential energy surfaces and direct dynamics, where forces and energies are calculated by a quantum chemistry code on the fly as they are needed.
Whilst tunnelling does increase the classical reaction rate for the O(3P) + CO addition reaction at very low temperatures, the onset of tunnelling is at too low temperatures for the reaction to significantly contribute to the formation of interstellar CO2. Instead, it is more likely that an oxygen atom impinging on an interstellar ice would form a loosely bound complex with adsorbed CO, which may subsequently react with a hydrogen atom to ultimately yield CO2.

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