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Author(s):   Zador, J.; Klippenstein, S.J.; Miller, J.A.
Title:   Pressure-Dependent OH Yields in Alkene plus HO2 Reactions: A Theoretical Study
Journal:   J. Phys. Chem. A
Volume:   115
Page(s):   10218 - 10225
Year:   2011
Reference type:   Journal article
Squib:   2011ZAD/KLI10218-10225

Reaction:   CH3CH=CH2 + HO2(CH3)2CHO2
Reaction order:   2
Temperature:   300 - 1200 K
Rate expression:   5.38x10-17 [cm3/molecule s] (T/298 K)3.52 e-21376 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Rate constants for several product channels were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Previously published potential energy surface was used. Modified Arrhenius expressions are presented (in Supporting Information for the article) for individual channels at individual pressures (10 Torr - 100 bar). The quoted expression is for the high-pressure limit.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 1.04E-20
350 6.11E-20
400 2.45E-19
450 7.57E-19
500 1.94E-18
550 4.34E-18
600 8.70E-18
650 1.60E-17
700 2.76E-17
750 4.49E-17
800 6.99E-17
850 1.05E-16
900 1.51E-16
950 2.13E-16
1000 2.92E-16
1050 3.91E-16
1100 5.15E-16
1150 6.67E-16
1200 8.50E-16