Features of the potential energy surface for the decomposition of CH3OF

The G2MP2 theoretical procedure is used to calculate the potential energy surface for the decomposition of methyl hypofluorite (CH3OF). Geometries, vibrational frequencies and relative energies for the various stationary points have been obtained. The theoretical heats of reaction are in good agreement with the experimental values. CH3OF is stable with respect to the production of CH3O+F, CH3+OF, CH2+HOF and H2+HCOF, respectively, but unstable with respect to loss of HF and to isomerization. The major unimolecular decomposition channel of CH3OF involves the formation of HF and CH2O.