Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences


Rate Our Products and Services


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty


Administrative Links

NIST home page

MML home page

Chemical and Biochemical Reference Data Division

MML home page

Chemical and Biochemical Reference Data Division

  NIST Logo Home
©NIST, 2013
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