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Title: Rate Rules, Branching Ratios, and Pressure Dependence of the HO2 + Olefin Addition Channels
Journal: J. Phys. Chem. A
Volume: 117
Page(s): 6458 - 6473
Year: 2013
Reference type: Journal article
Squib: 2013VIL/CAR6458-6473
Reaction:
CH3CH=CH2 + HO2 → (CH3)2CHO2
Reaction order:
2
Temperature:
300 - 1500
K
Rate expression:
1.07x10-16 [cm3/molecule s] (T/298 K)3.23 e-23430 [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 with tunneling correction. Rate rules were developed for addition of the hydroperoxy radical to olefins.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 300 | 9.11E-21 |
| 400 | 2.41E-19 |
| 500 | 2.03E-18 |
| 600 | 9.36E-18 |
| 700 | 3.01E-17 |
| 800 | 7.67E-17 |
| 900 | 1.66E-16 |
| 1000 | 3.19E-16 |
| 1100 | 5.61E-16 |
| 1200 | 9.20E-16 |
| 1300 | 1.43E-15 |
| 1400 | 2.12E-15 |
| 1500 | 3.02E-15 |