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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 → Products
Reaction order:
1
Temperature:
600 - 2000
K
Pressure: 2.03 bar
Rate expression:
6.09x1013 [s-1] (T/298 K)1.30 e-249351 [J/mole]/RT
Category: Theory
Data type:
Ab initio
Pressure dependence:
Rate constant is high pressure limit
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.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 600 | 2.96E-8 |
| 700 | 4.56E-5 |
| 800 | 1.15E-2 |
| 900 | 8.63E-1 |
| 1000 | 2.77E1 |
| 1100 | 4.79E2 |
| 1200 | 5.20E3 |
| 1300 | 3.94E4 |
| 1400 | 2.26E5 |
| 1500 | 1.03E6 |
| 1600 | 3.90E6 |
| 1700 | 1.27E7 |
| 1800 | 3.65E7 |
| 1900 | 9.41E7 |
| 2000 | 2.21E8 |