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Author(s):   Goumans, T.PM.; Andersson, S.
Title:   Tunnelling in the O plus CO reaction
Journal:   Monthly Notices Roy. Astronom. Soc.
Volume:   406
Page(s):   2213 - 2217
Year:   2010
Reference type:   Journal article
Squib:   2010GOU/AND2213-2217

Reaction:   CO + CO2
Reaction order:   2
Temperature:   10.00 - 80.00 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   The importance of tunnelling in the studied reaction at very low temperatures was studied with harmonic quantum transition state theory. To optimize the quantum transition state, the authors 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. Rate constants were calculated for a range of temperatures; however, no Arrhenius expression is given for obtained the k(T) dependence. Instead, rate constants for individual temperatures are presented in a graphical format.

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