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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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