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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:   Oxirane·CH3 + HCO
Reaction order:   1
Temperature:   300 - 2000 K
Pressure:  2.03 bar
Rate expression:   5.44x1014 [s-1] (T/298 K)0.40 e-258923 [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 4.52E-31
400 9.45E-20
500 5.98E-13
600 2.07E-8
700 3.66E-5
800 1.00E-2
900 7.95E-1
1000 2.64E1
1100 4.65E2
1200 5.10E3
1300 3.87E4
1400 2.21E5
1500 1.00E6
1600 3.76E6
1700 1.21E7
1800 3.42E7
1900 8.69E7
2000 2.01E8