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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
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2011ZAD/KLI10218-10225

Reaction:   (E)-2-C4H8 + HO2H2O2 + CH2=CHCH(·)CH3
Reaction order:   2
Temperature:   300 - 1200 K
Rate expression:   4.51x10-15 [cm3/molecule s] (T/298 K)4.00 e-50639 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
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 abstraction channel.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 7.06E-24
350 2.38E-22
400 3.57E-21
450 3.11E-20
500 1.83E-19
550 8.12E-19
600 2.89E-18
650 8.70E-18
700 2.29E-17
750 5.38E-17
800 1.16E-16
850 2.31E-16
900 4.32E-16
950 7.66E-16
1000 1.30E-15
1050 2.10E-15
1100 3.30E-15
1150 5.01E-15
1200 7.41E-15