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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:   OxiraneCH4 + CO
Reaction order:   1
Temperature:   300 - 2000 K
Pressure:  2.03 bar
Rate expression:   2.0x1013 [s-1] (T/298 K)0.11 e-266868 [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 6.87E-34
400 2.93E-22
500 2.80E-15
600 1.27E-10
700 2.68E-7
800 8.40E-5
900 7.35E-3
1000 2.63E-1
1100 4.92E0
1200 5.65E1
1300 4.46E2
1400 2.62E3
1500 1.22E4
1600 4.67E4
1700 1.53E5
1800 4.40E5
1900 1.13E6
2000 2.65E6