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©NIST, 2013
Accessibility information
Author(s):   Zador, J.; Fellows, M.D.; Miller, J.A.
Title:   Initiation Reactions in Acetylene Pyrolysis
Journal:   J. Phys. Chem. A
Volume:   121
Page(s):   4203 - 4217
Year:   2017
Reference type:   Journal article
Squib:   2017ZAD/FEL4203-4217

Reaction:   CH2=C=C=CH2C2H2 + CH2=C
Reaction order:   1
Temperature:   600 - 2500 K
Rate expression:   4.38x1019 [s-1] (T/298 K)-4.23 e-409739 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
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. Double-Modified-Arrhenius expressions are presented for individual pressures in the Supporting Information. The quoted expression is for the high-pressure limit.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
600 4.85E-18
700 3.15E-13
800 1.19E-9
900 6.77E-7
1000 1.04E-4
1100 6.10E-3
1200 1.77E-1
1300 2.97E0
1400 3.25E1
1500 2.54E2
1600 1.50E3
1700 7.13E3
1800 2.80E4
1900 9.41E4
2000 2.77E5
2100 7.29E5
2200 1.74E6
2300 3.82E6
2400 7.79E6
2500 1.49E7