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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:   1,3-CyclobutadieneC2H2 + C2H2
Reaction order:   1
Temperature:   600 - 2500 K
Rate expression:   2.34x1019 [s-1] (T/298 K)-5.15 e-235308 [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 2.08E-3
700 7.94E-1
800 6.25E1
900 1.74E3
1000 2.34E4
1100 1.88E5
1200 1.02E6
1300 4.16E6
1400 1.35E7
1500 3.63E7
1600 8.46E7
1700 1.75E8
1800 3.29E8
1900 5.70E8
2000 9.22E8
2100 1.41E9
2200 2.04E9
2300 2.84E9
2400 3.81E9
2500 4.95E9