AB-INITIO STUDIES OF THE OXIDATION OF METHANE WITH OXO-METAL CATIONS

Ab initio calculations have been performed to study the oxidation of m ethane to methanol with ore-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 correlatio n energy needs to be included in order to obtain reaction energies in reasonable agreement with experiment. The calculated complexes found o n the potential energy surface are of ionic character.