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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:   C2H2 + C2H2 + CH2=C=C=CH·
Reaction order:   2
Temperature:   600 - 2500 K
Rate expression:   2.28x10-14 [cm3/molecule s] (T/298 K)3.49 e-290244 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
600 1.42E-38
700 9.87E-35
800 8.01E-32
900 1.54E-29
1000 1.08E-27
1100 3.59E-26
1200 6.84E-25
1300 8.48E-24
1400 7.48E-23
1500 5.01E-22
1600 2.69E-21
1700 1.20E-20
1800 4.58E-20
1900 1.54E-19
2000 4.60E-19
2100 1.25E-18
2200 3.14E-18
2300 7.30E-18
2400 1.59E-17
2500 3.29E-17