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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:   OxiraneC2H2 + H2O
Reaction order:   1
Temperature:   300 - 2000 K
Pressure:  2.03 bar
Rate expression:   1.07x1013 [s-1] (T/298 K)0.06 e-290918 [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 2.39E-38
400 1.12E-25
500 4.50E-18
600 5.29E-13
700 2.21E-9
800 1.15E-6
900 1.50E-4
1000 7.36E-3
1100 1.78E-1
1200 2.54E0
1300 2.40E1
1400 1.65E2
1500 8.76E2
1600 3.78E3
1700 1.37E4
1800 4.32E4
1900 1.21E5
2000 3.04E5