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©NIST, 2013
Accessibility information
Author(s):   Guo, J.; Tang, S.; Tan, N.
Title:   Theoretical and kinetic study of the reaction of C2H3 + HO2 on the C2H3O2H potential energy surface
Journal:   RSC Adv.
Volume:   7
Page(s):   44809 - 44819
Year:   2017
Reference type:   Journal article
Squib:   2017GUO/TAN44809-44819

Reaction:   CH2=CHOOH → C2H2 + H2O2
Reaction order:   1
Temperature:   500 - 2000 K
Rate expression:   1.36x1012 [s-1] (T/298 K)0.91 e-331402 [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 reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Modified Arrhenius expressions are presented for individual pressures (0.01 - 100 atm). 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) [s-1]
500 5.21E-23
600 3.63E-17
700 5.52E-13
800 7.69E-10
900 2.17E-7
1000 2.00E-5
1100 8.19E-4
1200 1.82E-2
1300 2.51E-1
1400 2.40E0
1500 1.71E1
1600 9.54E1
1700 4.36E2
1800 1.69E3
1900 5.70E3
2000 1.70E4