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Title: Reaction kinetics of CO+HO2 -> products: Ab initio transition state theory study with master equation modeling
Journal: J. Phys. Chem. A
Volume: 111
Page(s): 4031 - 4042
Year: 2007
Reference type: Journal article
Squib: 2007YOU/WAN4031-4042
Reaction:
CO + HO2 → CO2 + ·OH
Reaction order:
2
Temperature:
300 - 2500
K
Rate expression:
6.46x10-14 [cm3/molecule s] (T/298 K)2.18 e-75080 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure independent
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory and master equation modeling. The rate constant is independent of pressure up to 500 atm. The uncertainty factor is 8, 2, and 1.7 at 300 K, 1000 K, and 2000 K, respectively.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 300 | 5.55E-27 |
| 400 | 1.93E-23 |
| 500 | 2.86E-21 |
| 600 | 8.64E-20 |
| 700 | 1.04E-18 |
| 800 | 6.96E-18 |
| 900 | 3.15E-17 |
| 1000 | 1.08E-16 |
| 1100 | 3.03E-16 |
| 1200 | 7.26E-16 |
| 1300 | 1.54E-15 |
| 1400 | 2.98E-15 |
| 1500 | 5.32E-15 |
| 1600 | 8.91E-15 |
| 1700 | 1.42E-14 |
| 1800 | 2.16E-14 |
| 1900 | 3.16E-14 |
| 2000 | 4.48E-14 |
| 2100 | 6.18E-14 |
| 2200 | 8.32E-14 |
| 2300 | 1.10E-13 |
| 2400 | 1.42E-13 |
| 2500 | 1.80E-13 |