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Author(s):   Bai, H.T.; Huang, X.B.; Yu, J.K.; Sun, J.Z.
Title:   Theoretical study on the reaction of ethynyl radical with oxygen by density functional theory
Journal:   Acta Chim. Sin.
Volume:   62
Page(s):   461 - 466
Year:   2004
Reference type:   Journal article
Squib:   2004BAI/HUA461-466

Reaction:   ·C2H + O2CO2 + ·CH
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Using B3LYP//6-311G(d,p) density functional calculations, the reaction was studied by finding the optimized geometries and vibrational frequencies of the reactants, products, and transitions states. Energies were evaluated with CCSD(T) calculations.

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