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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:
Benzene + C2H3 → Products
Reaction order:
2
Temperature:
250 - 2500
K
Rate expression:
3.11x10-17 [cm3/molecule s] (T/298 K)1.47 e-23156 [J/mole]/RT
Category: Theory
Data type:
Ab initio
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.
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Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 250 | 3.48E-22 |
| 300 | 2.92E-21 |
| 400 | 4.53E-20 |
| 500 | 2.53E-19 |
| 600 | 8.38E-19 |
| 700 | 2.04E-18 |
| 800 | 4.08E-18 |
| 900 | 7.14E-18 |
| 1000 | 1.14E-17 |
| 1100 | 1.68E-17 |
| 1200 | 2.36E-17 |
| 1300 | 3.18E-17 |
| 1400 | 4.13E-17 |
| 1500 | 5.22E-17 |
| 1600 | 6.44E-17 |
| 1700 | 7.80E-17 |
| 1800 | 9.30E-17 |
| 1900 | 1.09E-16 |
| 2000 | 1.27E-16 |
| 2100 | 1.45E-16 |
| 2200 | 1.65E-16 |
| 2300 | 1.87E-16 |
| 2400 | 2.09E-16 |
| 2500 | 2.32E-16 |