Journal Article

Tunnelling in the O + CO reaction

T. P. M. Goumans and Stefan Andersson

in Monthly Notices of the Royal Astronomical Society

Published on behalf of The Royal Astronomical Society

Volume 406, issue 4, pages 2213-2217
Published in print August 2010 | ISSN: 0035-8711
Published online August 2010 | e-ISSN: 1365-2966 | DOI:
Tunnelling in the O + CO reaction

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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.

Keywords: astrochemistry; molecular processes; ISM: molecules

Journal Article.  3873 words.  Illustrated.

Subjects: Astronomy and Astrophysics

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