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Title: Kinetics of alpha-hydroxy-alkylperoxyl radicals in oxidation processes. HO2· initiated oxidation of ketones/aldehydes near the tropopause
Journal: AIAA J.
Volume: 109
Page(s): 4303 - 4311
Year: 2005
Reference type: Journal article
Squib: 2005HER/MUL4303-4311
Reaction:
(CH3)2C(OH)OO → (CH3)2CO + HO2
Reaction order:
1
Temperature:
200 - 600
K
Rate expression:
6.38x1012 [s-1] e-47698 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is high pressure limit
Comments:
Rate constant for the formation of a hydrogen-bonded complex calculated using multi-configuration transition state theory based on B3LYP/cc-pVTZ geometries and energy spacings. The rate constant for decomposition of this complex to final products calculated by variational transition state theory.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 200 | 2.23E0 |
| 225 | 5.39E1 |
| 250 | 6.90E2 |
| 275 | 5.56E3 |
| 300 | 3.16E4 |
| 325 | 1.38E5 |
| 350 | 4.86E5 |
| 375 | 1.45E6 |
| 400 | 3.77E6 |
| 425 | 8.76E6 |
| 450 | 1.85E7 |
| 475 | 3.63E7 |
| 500 | 6.64E7 |
| 525 | 1.15E8 |
| 550 | 1.88E8 |
| 575 | 2.96E8 |
| 600 | 4.49E8 |