A computational study of dissociation pathways in the FOC1-FC1O system

Ab initio molecular orbital calculations have been carried out to determine the relative stabilities and decomposition pathways of FOC1 and FC1O. Second-order Mّller-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 FC1O is more stable than FOC1. An examination of the potential energy surface for the reaction of oxygen atoms with FC1 shows that only FC1O should be produced. This is consistent with the experimental observation from matrix studies.