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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:   H2 + CD≡C· → HC≡CD +
Reaction order:   2
Temperature:   500 - 5000 K
Rate expression:   8.55x10-14 [cm3/molecule s] (T/298 K)2.66 e4090 [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.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
500 9.06E-13
600 1.25E-12
700 1.67E-12
800 2.19E-12
900 2.79E-12
1000 3.50E-12
1100 4.31E-12
1200 5.24E-12
1300 6.28E-12
1400 7.44E-12
1500 8.73E-12
1600 1.02E-11
1700 1.17E-11
1800 1.34E-11
1900 1.53E-11
2000 1.73E-11
2100 1.95E-11
2200 2.18E-11
2300 2.43E-11
2400 2.70E-11
2500 2.98E-11
2600 3.28E-11
2700 3.61E-11
2800 3.95E-11
2900 4.31E-11
3000 4.69E-11
3100 5.09E-11
3200 5.51E-11
3300 5.95E-11
3400 6.41E-11
3500 6.90E-11
3600 7.41E-11
3700 7.94E-11
3800 8.49E-11
3900 9.07E-11
4000 9.67E-11
4100 1.03E-10
4200 1.09E-10
4300 1.16E-10
4400 1.23E-10
4500 1.30E-10
4600 1.38E-10
4700 1.46E-10
4800 1.54E-10
4900 1.62E-10
5000 1.71E-10