Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences

Feedback

Rate Our Products and Services

Help


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

More...


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):   You, X.Q.; Wang, H.; Goos, E.; Sung, C.J.; Klippenstein, S.J.
Title:   Reaction kinetics of CO+HO2 -> products: Ab initio transition state theory study with master equation modeling
Journal:   J. Phys. Chem. A
Volume:   111
Page(s):   4031 - 4042
Year:   2007
Reference type:   Journal article
Squib:   2007YOU/WAN4031-4042

Reaction:   CO + HO2CO2 + ·OH
Reaction order:   2
Temperature:   300 - 2500 K
Rate expression:   6.46x10-14 [cm3/molecule s] (T/298 K)2.18 e-75080 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory and master equation modeling. The rate constant is independent of pressure up to 500 atm. The uncertainty factor is 8, 2, and 1.7 at 300 K, 1000 K, and 2000 K, respectively.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 5.55E-27
400 1.93E-23
500 2.86E-21
600 8.64E-20
700 1.04E-18
800 6.96E-18
900 3.15E-17
1000 1.08E-16
1100 3.03E-16
1200 7.26E-16
1300 1.54E-15
1400 2.98E-15
1500 5.32E-15
1600 8.91E-15
1700 1.42E-14
1800 2.16E-14
1900 3.16E-14
2000 4.48E-14
2100 6.18E-14
2200 8.32E-14
2300 1.10E-13
2400 1.42E-13
2500 1.80E-13