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Accessibility information
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:   OxiraneH2C=C=O + H2
Reaction order:   1
Temperature:   300 - 2000 K
Pressure:  2.03 bar
Rate expression:   1.14x1012 [s-1] (T/298 K)-0.20 e-263730 [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 1.38E-34
400 3.92E-23
500 2.90E-16
600 1.09E-11
700 2.02E-8
800 5.66E-6
900 4.53E-4
1000 1.50E-2
1100 2.64E-1
1200 2.87E0
1300 2.15E1
1400 1.21E2
1500 5.42E2
1600 2.01E3
1700 6.36E3
1800 1.77E4
1900 4.43E4
2000 1.01E5