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Title: Theoretical rate constants for the NH3 + NOx → NH2 + HNOx (x = 1, 2) reactions by ab initio MO/VTST calculations
Journal: J. Phys. Chem.
Volume: 100
Page(s): 7517 - 7525
Year: 1996
Reference type: Journal article
Squib: 1996MEB/DIA7517-7525
Reaction:
NH3 + NO2 → (E)-ONOH + NH2
Reaction order:
2
Temperature:
300 - 5000
K
Rate expression:
1.1x10-14 [cm3/molecule s] (T/298 K)3.69 e-138020 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 300 | 1.05E-38 |
| 400 | 3.09E-32 |
| 500 | 2.83E-28 |
| 600 | 1.40E-25 |
| 700 | 1.29E-23 |
| 800 | 4.09E-22 |
| 900 | 6.34E-21 |
| 1000 | 5.92E-20 |
| 1100 | 3.80E-19 |
| 1200 | 1.84E-18 |
| 1300 | 7.18E-18 |
| 1400 | 2.35E-17 |
| 1500 | 6.68E-17 |
| 1600 | 1.69E-16 |
| 1700 | 3.90E-16 |
| 1800 | 8.28E-16 |
| 1900 | 1.64E-15 |
| 2000 | 3.07E-15 |
| 2100 | 5.46E-15 |
| 2200 | 9.29E-15 |
| 2300 | 1.52E-14 |
| 2400 | 2.40E-14 |
| 2500 | 3.68E-14 |
| 2600 | 5.49E-14 |
| 2700 | 8.00E-14 |
| 2800 | 1.14E-13 |
| 2900 | 1.59E-13 |
| 3000 | 2.18E-13 |
| 3100 | 2.94E-13 |
| 3200 | 3.91E-13 |
| 3300 | 5.13E-13 |
| 3400 | 6.64E-13 |
| 3500 | 8.49E-13 |
| 3600 | 1.08E-12 |
| 3700 | 1.35E-12 |
| 3800 | 1.67E-12 |
| 3900 | 2.06E-12 |
| 4000 | 2.51E-12 |
| 4100 | 3.05E-12 |
| 4200 | 3.67E-12 |
| 4300 | 4.39E-12 |
| 4400 | 5.21E-12 |
| 4500 | 6.16E-12 |
| 4600 | 7.24E-12 |
| 4700 | 8.46E-12 |
| 4800 | 9.84E-12 |
| 4900 | 1.14E-11 |
| 5000 | 1.31E-11 |