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Title: Combined quantum chemical/RRKM-ME computational study of the phenyl plus ethylene, vinyl plus benzene, and H plus styrene reactions
Journal: J. Phys. Chem. A
Volume: 108
Page(s): 9697 - 9714
Year: 2004
Reference type: Journal article
Squib: 2004TOK/LIN9697-9714
Reaction:
C2H4 + Phenyl → Benzene + C2H3
Reaction order:
2
Temperature:
250 - 2500
K
Pressure: 1.01 bar
Rate expression:
1.57x10-26 [cm3/molecule s] (T/298 K)4.47 e-18708 [±8314 J/mole]/RT
Category: Theory
Data type:
Ab initio
Pressure dependence:
Rate constant is pressure independent
Comments:
G2M(RCC5) (variant), weak collision master equation/RRKM analysis (addition channels) and transition state theory with Eckart tunneling corrections (abstraction channels), many detailed microscopic rate coefficients for individual processes, high level thermochem. Direct H-atom abstraction.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 250 | 8.83E-31 |
| 300 | 8.94E-30 |
| 400 | 2.11E-28 |
| 500 | 1.76E-27 |
| 600 | 8.43E-27 |
| 700 | 2.87E-26 |
| 800 | 7.79E-26 |
| 900 | 1.80E-25 |
| 1000 | 3.70E-25 |
| 1100 | 6.96E-25 |
| 1200 | 1.22E-24 |
| 1300 | 2.01E-24 |
| 1400 | 3.17E-24 |
| 1500 | 4.80E-24 |
| 1600 | 7.04E-24 |
| 1700 | 1.00E-23 |
| 1800 | 1.39E-23 |
| 1900 | 1.90E-23 |
| 2000 | 2.53E-23 |
| 2100 | 3.32E-23 |
| 2200 | 4.29E-23 |
| 2300 | 5.47E-23 |
| 2400 | 6.89E-23 |
| 2500 | 8.59E-23 |