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Author(s):   Senosiain, J.P.; Klippenstein, S.J.; Miller, J.A.
Title:   The reaction of acetylene with hydroxyl radicals
Journal:   J. Phys. Chem. A
Volume:   109
Page(s):   6045 - 6055
Year:   2005
Reference type:   Journal article
Squib:   2005SEN/KLI6045-6055

Reaction:   (13)CO + ·OHCO2 +
Reaction order:   2
Temperature:   250 - 2500 K
Pressure:  1.33E-2 bar
Rate expression:   2.0x10-14 [cm3/molecule s] (T/298 K)1.86 e4601 [J/mole]/RT
Category:  Theory
Data type:   Other theoretical
Pressure dependence:   Rate constant is low pressure limit
Comments:   A statistical-theoretical treatment of the reaction based on a master equation/RRKM approach is presented. An earlier treatment (Senosiain et al. Int. J. Chem.Kinet. 35 (9) (2003) 464) is improved on and the impact of variational effects and angular momentum conservation on the overall thermal rate constants is investigated. The new treatment results in nearly temperature-independent rate coefficients below 500 K, in good agreement with low temperature experiments. Results are compared with experimental data.

The authors do not give a temperature range over which they recommend their rate expressions. The approximate range was inferred to be 250 K to 2500 K based on the discussion in the text.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
250 1.32E-13
300 1.28E-13
400 1.38E-13
500 1.59E-13
600 1.85E-13
700 2.16E-13
800 2.51E-13
900 2.90E-13
1000 3.31E-13
1100 3.76E-13
1200 4.24E-13
1300 4.75E-13
1400 5.29E-13
1500 5.86E-13
1600 6.45E-13
1700 7.08E-13
1800 7.73E-13
1900 8.41E-13
2000 9.12E-13
2100 9.86E-13
2200 1.06E-12
2300 1.14E-12
2400 1.22E-12
2500 1.31E-12