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):   Zhao, R.; Gao, D.; Pan, X.; Xia, W.; Yu, H.; Yu, S.; Yao, L.
Title:   Theoretical studies of anharmonic effect on the main reactions involving in NO2 in fuel burning
Journal:   Chem. Phys. Lett.
Volume:   703
Page(s):   97 - 105
Year:   2018
Reference type:   Journal article
Squib:   2018ZHA/GAO97-105

Reaction:   NO2 + ·OH + NO
Reaction order:   2
Temperature:   300 - 4000 K
Rate expression:   6.39x10-14 [cm3/molecule s] (T/298 K)1.22 e-527184 [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 with correction for the effects of anharmonicity.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 1.05E-105
400 1.32E-82
500 1.02E-68
600 1.91E-59
700 8.32E-53
800 8.09E-48
900 6.24E-44
1000 8.14E-41
1100 2.91E-38
1200 3.95E-36
1300 2.54E-34
1400 9.05E-33
1500 2.02E-31
1600 3.06E-30
1700 3.39E-29
1800 2.89E-28
1900 1.97E-27
2000 1.11E-26
2100 5.34E-26
2200 2.23E-25
2300 8.24E-25
2400 2.74E-24
2500 8.28E-24
2600 2.30E-23
2700 5.95E-23
2800 1.44E-22
2900 3.28E-22
3000 7.09E-22
3100 1.46E-21
3200 2.87E-21
3300 5.44E-21
3400 9.92E-21
3500 1.75E-20
3600 3.00E-20
3700 4.99E-20
3800 8.09E-20
3900 1.28E-19
4000 1.98E-19