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Author(s):   Nguyen, T.L.; Vereecken, L.; Peeters, J.
Title:   Quantum chemical and theoretical kinetics study of the O(P-3)+C2H2 reaction: A multistate process
Journal:   J. Phys. Chem. A
Volume:   110
Page(s):   6696 - 6706
Year:   2006
Reference type:   Journal article
Squib:   2006NGU/VER6696-6706

Reaction:   C2H2 + → Products
Reaction order:   2
Temperature:   200 - 2000 K
Pressure:  10.13 bar
Rate expression:   9.02x10-12 [cm3/molecule s] (T/298 K)1.28 e-10343 [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 rate constants were calculated using RRKM and master equation analysis. Rate constants and branching fractions were calculated for wide ranges of temperatures and pressures.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 1.08E-14
300 1.44E-13
400 5.86E-13
500 1.45E-12
600 2.78E-12
700 4.55E-12
800 6.74E-12
900 9.32E-12
1000 1.22E-11
1100 1.55E-11
1200 1.90E-11
1300 2.28E-11
1400 2.69E-11
1500 3.11E-11
1600 3.56E-11
1700 4.03E-11
1800 4.52E-11
1900 5.02E-11
2000 5.54E-11