REACTION OF OH RADICALS WITH CH3C(O)H AND CF3C(O)H

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 Moller-Plesset perturbation theory with spin-projection, includng 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.