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©NIST, 2013
Accessibility information
Author(s):   Knyazev, VD
Title:   Kinetics and mechanism of the reaction of recombination of vinyl and hydroxyl radicals
Journal:   Chem. Phys. Lett.
Volume:   685
Page(s):   165 - 170
Year:   2017
Comments:   10.1016/j.cplett.2017.07.040
Reference type:   Journal article
Squib:   2017KNY165-170

Reaction:   C2H3 + ·OHC2H2 + H2O
Reaction order:   2
Temperature:   300 - 3000 K
Pressure:  1.33E-3 - 13.33 bar
Rate expression:   6.28x10-13 [cm3/molecule s] (T/298 K)0.08 e1588 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Stabilization channels have negligible contributions and thus the quoted rate expression is pressure-independent at 1000 Torr and below, and at 10,000 Torr above T = 500 K.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 1.19E-12
400 1.04E-12
500 9.60E-13
600 9.14E-13
700 8.84E-13
800 8.64E-13
900 8.49E-13
1000 8.39E-13
1100 8.31E-13
1200 8.25E-13
1300 8.20E-13
1400 8.16E-13
1500 8.13E-13
1600 8.11E-13
1700 8.09E-13
1800 8.08E-13
1900 8.07E-13
2000 8.06E-13
2100 8.06E-13
2200 8.06E-13
2300 8.05E-13
2400 8.05E-13
2500 8.06E-13
2600 8.06E-13
2700 8.06E-13
2800 8.06E-13
2900 8.07E-13
3000 8.07E-13