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Accessibility information
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 + OFCO2 + ·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.

View full bibliographic record.


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