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Author(s):   Harding, L.B.; Georgievskii, Y.; Klippenstein, S.J.
Title:   Predictive theory for hydrogen atom - HydroCarbon radical association kinetics
Journal:   J. Phys. Chem. A
Volume:   109
Page(s):   4646 - 4656
Year:   2005
Reference type:   Journal article
Squib:   2005HAR/GEO4646-4656

Reaction:   Phenyl + Benzene
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   1.63x10-10 [cm3/molecule s] (T/298 K)0.15
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high pressure limit
Comments:   A theoretical approach for accuratedly predicting rates of H + R association reactions is described for a set of hydrocarbon radicals and compared with experimental data, where available. The approach is based on CASPT2/cc-pvdz evaluations of the orientation-dependent interaction energies within variable reaction coordinate transition state theory. Small positive activation energies are found in all examined cases and the rates varied by about 1 order of magnitude.

The analytical rate expression fits the calculated rates within 5%.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.53E-10
300 1.63E-10
400 1.70E-10
500 1.76E-10
600 1.81E-10
700 1.85E-10
800 1.89E-10
900 1.92E-10
1000 1.95E-10
1100 1.98E-10
1200 2.00E-10
1300 2.03E-10
1400 2.05E-10
1500 2.07E-10
1600 2.09E-10
1700 2.11E-10
1800 2.13E-10
1900 2.15E-10
2000 2.16E-10