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Author(s):   Li, L.C.; Deng, P.; Tian, A.; Xu, M.H.; Wong, N.B.
Title:   Theoretical study on the reaction mechanisms of C2H with O2
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   4428 - 4432
Year:   2004
Reference type:   Journal article
Squib:   2004LI/DEN4428-4432

Reaction:   ·C2H + O2CO2 + ·CH
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   No rate constants reported. Energetics for reaction pathways are reported based on ab initio calculations. Calculated heats of reaction and barriers to reaction using QCISD(T)/6-311++G(d,p) single point energies based on MP2/6-311++G(d,p) geometries. Found that B3LYP/6-311++G(d,p) energies were poor. Complicated potential energy surface with 5 possible product channels, most going through multiple intermediates (potential minima) and barriers (potential maxima). Most likely product channel is

C2H + O2 -> CH + CO2
followed by
C2H + O2 -> CO + HCO
C2H + O2 -> CO + CO + H
C2H + O2 -> C2O + OH
C2H + O2 -> HCCO + O

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