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Author(s):   Glendening, E.D.
Title:   H atom and H2 elimination from Y + C2H2
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   10165 - 10172
Year:   2004
Reference type:   Journal article
Squib:   2004GLE10165-10172

Reaction:   C2H2 + YH2 + C2Y
Reaction order:   2
Rate expression:   no rate data available
Category:  Uncategorized
Comments:   The author used coupled-cluster calculations with extrapolations to the complete basis set limit and zero point energy, core correlation, and spin-orbit corrections to study the potential energy surfaces for H atom and H2 elimination in the gas phase reaction of a Y atom with acetylene. H2 elimination was found to be the lower energy pathway and proceeds in three steps: (i) YC2H2 adduct formation, (ii) C-H insertion, and (iii) 1,3-elimination of H2. The higher energy H atom elimination reaction follows a similar three step mechanism, but undergoes, in its last step, Y-H bond fission from the C-H insertion intermediate.

No rate data are reported.

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