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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:   H2 + NH + NH2
Reaction order:   2
Temperature:   1000 - 2000 K
Rate expression:   1.83x10-10 [cm3/molecule s] e-87446 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
1000 4.94E-15
1100 1.29E-14
1200 2.85E-14
1300 5.60E-14
1400 9.98E-14
1500 1.65E-13
1600 2.55E-13
1700 3.76E-13
1800 5.30E-13
1900 7.21E-13
2000 9.50E-13