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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 → O=CON-H
Reaction order:   2
Temperature:   1000 - 2000 K
Pressure:  0.93 bar
Rate expression:   no rate data available
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using master equation modeling. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expression is given for the k(T) dependence. Instead, rate constants are presented in a graphical format.

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