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Author(s):   Ju, L.P.; Xie, T.X.; Zhang, X.; Han, K.L.
Title:   A modified potential energy surface for the C2H+H2 <-> C2H2+H reaction and a theoretical study on its rate constants
Journal:   Chem. Phys. Lett.
Volume:   409
Page(s):   249 - 254
Year:   2005
Reference type:   Journal article
Squib:   2005JU/XIE249-254

Reaction:   H2 + ·C2HC2H2 +
Reaction order:   2
Temperature:   425 K
Rate expression:   9.14x10-13 [cm3/molecule s]
Category:  Theory
Data type:   Transition state theory
Comments:   The reaction potential energy surface was studied using ab initio calculations at the QCISD (T, full)/aug-cc-pVTZ//QCISD (full)/cc-pVTZ level. A graph of computed reaction rates is provided. Theoretical rate constants were calculated by the canonical variational transition state theory incorporating small-curvature tunneling correction

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