The potential energy surface for the decomposition of CH3OCl

The potential energy surface for the decomposition of methyl hypochlorite ( CH3OCl) is calculated using G2MP2 theory. Geometries, vibrational frequenci es, IR intensities and relative energies for various stationary points have been determined. The obtained vibrational frequencies and IR intensities f or CH3OCl are in good agreement with the experimental values. The calculate d reaction heats are also in accord with the available data in the literatu re. Among the unimolecular decomposition paths of CH3OCl, the formation of HCl and CH2O is suggested to be the major one, (C) 2000 Elsevier Science B. V. All rights reserved.