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Issue 14, 1992
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Reaction of OH radicals with CH3C(O)H and CF3C(O)H

Abstract

Ab initio molecular orbital theory has been used in the study of the reaction of OH radicals with CH3C(O)H and CF3C(O)H. Equilibrium geometries and transition-state structures have been fully optimized at the UHF/6-31G* and UMP2/6-31G* levels of theory. Activation energy barriers and heats of reaction have been estimated using fourth-order Møller–Plesset perturbation theory with spin-projection, including single, double, triple and quadruple excitations [PMP4(SDTQ)]. Results for the reaction of OH radicals with CH3C(O)H and CF3C(O)H are compared with available experimental data.

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Article type: Paper
DOI: 10.1039/FT9928801943
Citation: J. Chem. Soc., Faraday Trans., 1992,88, 1943-1947

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    Reaction of OH radicals with CH3C(O)H and CF3C(O)H

    J. S. Francisco, J. Chem. Soc., Faraday Trans., 1992, 88, 1943
    DOI: 10.1039/FT9928801943

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