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Author(s):   Harding, L.B.; Klippenstein, S.J.; Georgievskii, Y.
Title:   Reactions of oxygen atoms with hydrocarbon radicals: a priori kinetic predictions for the CH3+O, C2H5+O, and C2H3+O reactions
Journal:   Proc. Combust. Inst.
Volume:   30
Page(s):   985 - 993
Year:   2005
Reference type:   Journal article
Squib:   2005HAR/KLI985-993

Reaction:   C2H3 + C2H2 + ·OH
Reaction order:   2
Temperature:   200 - 2500 K
Rate expression:   5.5x10-12 [cm3/molecule s] (T/298 K)0.20 e1787 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   The authors studied the reaction with a combination of ab initio quantum chemistry, variable reaction coordinate transition state theory (VRC-TST) , and classical trajectory simulations. The authors employed multi-reference configuration interaction calculations with augmented double zeta and augmented triple zeta basis sets. Analytical representations of the ab initio data were employed in the VRC-TST analysis to derive high pressure recombination rate constants.

The authors suggest that from their results a "crude estimate" is that the abstraction rate is about 10% of the addition rate. They suggest this estimate is good to about a factor of two.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.48E-11
300 1.13E-11
400 9.99E-12
500 9.40E-12
600 9.08E-12
700 8.90E-12
800 8.81E-12
900 8.76E-12
1000 8.74E-12
1100 8.74E-12
1200 8.75E-12
1300 8.77E-12
1400 8.80E-12
1500 8.84E-12
1600 8.87E-12
1700 8.92E-12
1800 8.96E-12
1900 9.00E-12
2000 9.04E-12
2100 9.09E-12
2200 9.13E-12
2300 9.18E-12
2400 9.22E-12
2500 9.27E-12