Ab initio studies of the oxidation of methane with oxo-metal cations

Ab initio calculations have been performed to study the oxidation of methane to methanol with oxo-metal cations of MO+ type. Other possible reaction channels resulting from the reaction of CH4 are investigated in the case of LiO+. It has been found that a high level of correlation energy needs to be included in order to obtain reaction energies in reasonable agreement with experiment. The calculated complexes found on the potential energy surface are of ionic character.