AN AB-INITIO MO STUDY ON THE DIRECT AND MIGRATORY REACTION-MECHANISM FOR THE FORMATION OF HF IN H+CLF SYSTEM

An ab initio MO method has been used to calculate the potential energy surface for the formation of HF when H reacts with ClF. The various t ransition states possibly related to forming HF were optimized. An IRC calculation starting from the collinear F-centered transition stale w as performed and energies of a series of points with bending configura tions were also calculated to determine the direct reaction path leadi ng to HF product. Another IRC calculation starting from the H-centered transition stale was run to determine the migratory path to forming H F. By doing so, the Polanyi's assumption that it would involve the dir ect and a migratory mechanisms for the formation of HF when H reacts w ith ClF has been verified theoretically.