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Accessibility information
Author(s):   Mai, T.V.-T.; Duong, M.V.; Le, X.T.; Huynh, L.K.
Title:   Ab initio dynamics of unimolecular decomposition of beta-propiolactone and beta-propiolactam
Journal:   Chem. Phys. Lett.
Volume:   686
Page(s):   55 - 59
Year:   2017
Reference type:   Journal article
Squib:   2017MAI/DUO55-59

Reaction:   2-OxetanoneC2H4 + CO2
Reaction order:   1
Temperature:   500 - 2000 K
Rate expression:   2.68x1013 [s-1] (T/298 K)0.90 e-169116 [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 (0.001 - 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 9.18E-5
600 9.53E-2
700 1.39E1
800 5.92E2
900 1.11E4
1000 1.17E5
1100 8.09E5
1200 4.09E6
1300 1.62E7
1400 5.29E7
1500 1.48E8
1600 3.67E8
1700 8.18E8
1800 1.67E9
1900 3.19E9
2000 5.70E9