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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:   H2C=C=O + CO + ·CH3
Reaction order:   2
Temperature:   300 - 2000 K
Pressure:  2.03 bar
Rate expression:   1.92x10-12 [cm3/molecule s] (T/298 K)1.93 e-7343 [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) [cm3/molecule s]
300 1.02E-13
400 3.72E-13
500 8.88E-13
600 1.69E-12
700 2.81E-12
800 4.26E-12
900 6.04E-12
1000 8.17E-12
1100 1.06E-11
1200 1.34E-11
1300 1.66E-11
1400 2.01E-11
1500 2.40E-11
1600 2.81E-11
1700 3.27E-11
1800 3.75E-11
1900 4.28E-11
2000 4.83E-11