The potential energy surface for the decomposition of CH3OCl

The potential energy surface for the decomposition of methyl hypochlorite (CH 3 OCl) is calculated using G2MP2 theory. Geometries, vibrational frequencies, IR intensities and relative energies for various stationary points have been determined. The obtained vibrational frequencies and IR intensities for CH 3 OCl are in good agreement with the experimental values. The calculated reaction heats are also in accord with the available data in the literature. Among the unimolecular decomposition paths of CH 3 OCl, the formation of HCl and CH 2 O is suggested to be the major one.