H-atom product channels in the photodissociation of CH3F and CH3Cl:: a density functional theory and high level ab initio study

From previous experimental investigations of the H-atom product channels in methyl halides, the reliability of decomposition enthalpies as calculated by modem widely used ab initio methods (i.e. CBS-Q, CBS-QB3, G3, G3133) are made. Also, the B3LYP density functional theory method with a 6-311++G(3df,3pd) basis set was used for purposes of comparison. In many cases the calculations yielded excellent correlation with the experimental data available. In addition to this the ionization potentials of both methyl fluoride and methyl chloride are presented. (C) 2002 Elsevier Science B.V. All rights reserved.