Features of the potential energy surface for the decomposition of CH3OF

The G2MP2 theoretical procedure is used to calculate the potential energy s urface for the decomposition of methyl hypofluorite (CH3OF). Geometries, vi brational frequencies and relative energies for the various stationary poin ts have been obtained. The theoretical heats of reaction are in good agreem ent with the experimental values. CH3OF is stable with respect to the produ ction of CH3O + F, CH3 + OF, CH2 + HOF and H-2 + HCOF, respectively, but un stable with respect to loss of HF and to isomerization. The major unimolecu lar decomposition channel of CH3OF involves the formation of HF and CH2O. ( C) 1999 Elsevier Science B.V. All rights reserved.