A COMPUTATIONAL STUDY OF DISSOCIATION PATHWAYS IN THE FOCL-FCL0 SYSTEM

Ab initio molecular orbital calculations have been carried out to determine the relative stabilities and decomposition pathways of FOCl and FClO. Second-order Moller-Plesset perturbation theory along with quadratic configuration interaction and Brueckner doubles including perturbational corrections of connected triple excitation (BD(T)) methods are used. We find that FClO is more stable than FOCI. An examination of the potential energy surface for the reaction of oxygen atoms with FCl shows that only FClO should be produced. This is consistent with the experimental observation from matrix studies.