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Home ©NIST, 2013 Accessibility information |
Title: Theoretical Study on the Mechanism and Kinetics for the Self-Reaction of C2H5O2 Radicals
Journal: J. Phys. Chem. A
Volume: 116
Page(s): 4610 - 4620
Year: 2012
Book Title: ''
Editor: ''
Publisher: ''
Publisher address: ''
Comments: ''
Reference type: Journal article
Squib: 2012ZHA/WAN4610-4620
Reaction:
C2H5OO· + C2H5OO· → CH3CHO + CH3CH2O· + HO2
Reaction order:
2
Temperature:
200 - 295
K
Rate expression:
4.81x10-14 [cm3/molecule s] e-0.05 [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 variational transition state theory. Potential energy surfaces of other, minor channels and of secondary reactions of products were also studied. The quoted Arrhneius expression is likely erroneous as it disagrees with the k(T) dependence presented in Figure 7 of the article.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 200 | 4.81E-14 |
| 225 | 4.81E-14 |
| 250 | 4.81E-14 |
| 275 | 4.81E-14 |
| 295 | 4.81E-14 |