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 + 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