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Accessibility information
Author(s):   Ju, L.P.; Wang, D.S.
Title:   Kinetic Isotope Effects for the H2 + C2H <-> C2H2 + H Reaction Based on the Ab Initio Calculations and a Global Potential Energy Surface
Journal:   Int. J. Chem. Kinet.
Volume:   42
Page(s):   289 - 298
Year:   2010
Reference type:   Journal article
Squib:   2010JU/WAN289-298

Reaction:   ·C2H + HDC2H2 + D
Reaction order:   2
Temperature:   20.00 - 100 K
Rate expression:   1.21x10-13 [cm3/molecule s] (T/298 K)4.86 e1412 [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 variational transition state theory with tunneling correction.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
20.00 1.16E-15
25.00 6.29E-16
50.00 6.13E-16
75.00 1.42E-15
100 3.26E-15