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Author(s):   Joshi, A.; You, X.; Barckholtz, T.A.; Wang, H.
Title:   Thermal decomposition of ethylene oxide: potential energy surface, master equation analysis, and detailed kinetic modeling
Journal:   J. Phys. Chem. A
Volume:   109
Page(s):   8016 - 8027
Year:   2005
Reference type:   Journal article
Squib:   2005JOS/YOU8016-8027

Reaction:   OxiraneCH3CHO
Reaction order:   1
Temperature:   300 - 2000 K
Pressure:  2.03 bar
Rate expression:   4.43x1010 [s-1] (T/298 K)-0.75 e-194238 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   Ab initio G3B3 study of decomposition of oxirane c-C2H4O. Rate expressions derived using RRKM/Master Equation analysis. Used calculated rate expressions in detailed chemical kinetic model and compared favorably with shock tube measurements of 1983LIF/BEN1782 and1989KER/SIN487.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 6.69E-24
400 1.54E-15
500 1.54E-10
600 3.23E-7
700 7.49E-5
800 4.39E-3
900 1.03E-1
1000 1.28E0
1100 9.95E0
1200 5.47E1
1300 2.30E2
1400 7.87E2
1500 2.27E3
1600 5.73E3
1700 1.29E4
1800 2.66E4
1900 5.05E4
2000 8.99E4