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Chemical Sciences Division
Bai, H.T.; Huang, X.B.; Yu, J.K.; Sun, J.Z.|
Theoretical study on the reaction of ethynyl radical with oxygen by density functional theory
Acta Chim. Sin.
461 - 466
·C2H + O2 → O· + HCCO
no rate data available
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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