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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 → 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 |