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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:   OxiraneCH3CO +
Reaction order:   1
Temperature:   300 - 2000 K
Pressure:  2.03 bar
Rate expression:   1.01x1014 [s-1] (T/298 K)0.25 e-273257 [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 2.68E-34
400 2.26E-22
500 3.27E-15
600 1.96E-10
700 5.09E-7
800 1.86E-4
900 1.84E-2
1000 7.28E-1
1100 1.48E1
1200 1.82E2
1300 1.53E3
1400 9.48E3
1500 4.61E4
1600 1.84E5
1700 6.27E5
1800 1.86E6
1900 4.93E6
2000 1.19E7