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Accessibility information
Author(s):   Mackie, J.C.; Bacskay, G.B.
Title:   Quantum chemical study of the mechanism of reaction between NH (X (3)Sigma(-)) and H-2, H2O, and CO2 under combustion conditions
Journal:   J. Phys. Chem. A
Volume:   109
Page(s):   11967 - 11974
Year:   2005
Reference type:   Journal article
Squib:   2005MAC/BAC11967-11974

Reaction:   CO2 + NH → Products
Reaction order:   2
Temperature:   1000 - 2000 K
Rate expression:   1.36x10-10 [cm3/molecule s] e-144348 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. This rate expression is a sum of two channels.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
1000 3.93E-18
1100 1.90E-17
1200 7.09E-17
1300 2.16E-16
1400 5.60E-16
1500 1.28E-15
1600 2.64E-15
1700 5.00E-15
1800 8.82E-15
1900 1.46E-14
2000 2.31E-14