NIST Chemical Kinetics Database

Author(s):   Louis, F.; Gonzalez, C.A.; Sawerysyn, J.P.
Title:   Ab initio study of the oxidation reaction of CO by ClO radicals
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   9931 - 9936
Year:   2003
Reference type:   Journal article
Squib:   2003LOU/GON9931-9936

Reaction:   CO + OF → CO₂ + ·F
Reaction order:   2
Temperature:   550 - 2500 K
Rate expression:   3.37x10^-14 [cm³/molecule s] (T/298 K)^2.03 e^{-36916 [J/mole]/RT}
Category: Theory
Data type:   Transition state theory
Comments:   Energies and vibrational frequencies of transition state and stable reactants were computed at the UMP2/6-311G(d) level. Single point energies of optimized structures found at the QCISD/aug-cc-pVTZ//QCISD/6-311G(d) level were computed. The rate coefficients include considerations of state multiplicities and tunneling corrections.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
550	3.65E-17
600	8.53E-17
700	3.36E-16
800	9.73E-16
900	2.29E-15
1000	4.64E-15
1100	8.44E-15
1200	1.41E-14
1300	2.20E-14
1400	3.27E-14
1500	4.65E-14
1600	6.37E-14
1700	8.49E-14
1800	1.10E-13
1900	1.40E-13
2000	1.75E-13
2100	2.14E-13
2200	2.59E-13
2300	3.10E-13
2400	3.66E-13
2500	4.28E-13