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Title: On the theory of the CO plus OH reaction, including H and C kinetic isotope effects
Journal: J. Chem. Phys.
Volume: 123
Page(s):
Year: 2005
Reference type: Journal article
Squib: 2005CHE/MAR94307
Reaction:
CO + ·OH → CO2 + H·
Reaction order:
2
Temperature:
80.00 - 3150
K
Pressure: 1.33 bar
Rate expression:
no rate data available
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure dependent
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using RRKM theory with tunneling correction. Results of earlier quantum chemical studies were also used. Rate constants were calculated for a wide range of temperatures and pressures; however, no Arrhenius expression is given for the k(T) dependences. Instead, rate constants are presented in graphs, in comparison with experimental data from the literature. Effects of nonstatistical treatment are presented.
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