THEORETICAL-STUDY OF THE BOND-DISSOCIATION ENERGIES OF METHANOL

We present a theoretical study of the bond dissociation energies (D0) for H2O and CH3OH. The C-H and O-H bond energies are computed accurately with the modified coupled-pair functional (MCPF) method using a large basis set. For these bonds, an accuracy of +/- 2 kcal/mol is achieved, which is consistent with the C-H and C-C single bond energies of other molecules. The C-O bond is much more difficult to compute accurately because it requires higher levels of correlation treatment and more extensive one-particle basis sets.