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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 + ClOCO2 + Cl
Reaction order:   2
Temperature:   550 - 2500 K
Rate expression:   3.98x10-14 [cm3/molecule s] (T/298 K)2.02 e-43776 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Geometry optimizations and vibrational frequencies were computed using M?er-Plesset second-order perturbation theory (MP2), and quadratic configuration interaction in the space of single and double excitations (QCISD). Single-point energy calculations were performed at the QCISD level with triple excitations treated perturbatively (QCISD(T)) and the aug-cc-pVTZ basis set. Canonical transition state theory was used to predict the rate constants as a function of temperature (550-2500 K), and three-parameter Arrhenius expressions were obtained by fitting to the computed rate constants.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
550 9.55E-18
600 2.53E-17
700 1.21E-16
800 4.06E-16
900 1.07E-15
1000 2.37E-15
1100 4.64E-15
1200 8.25E-15
1300 1.36E-14
1400 2.11E-14
1500 3.11E-14
1600 4.42E-14
1700 6.06E-14
1800 8.08E-14
1900 1.05E-13
2000 1.34E-13
2100 1.68E-13
2200 2.06E-13
2300 2.50E-13
2400 3.00E-13
2500 3.56E-13