PROTON-TRANSFER REACTIONS WITHIN THE NH3-CH3OH+ CLUSTER

The hydrogen-bonding cluster NH3-CH3OH was studied by ab initio calcul ations at the HF/6-31G and MP2/6-3G** levels. Equilibrium geometries of both neutral and ionic NH3-CH3OH clusters, and dissociation channel s and dissociation energies of the ionic clusters, are presented. The results show that when NH3-CH3OH is vertically ionized, CH3O and NH4are the dominant products via a fast proton transfer reaction. For ano ther channel corresponding to the production of CH2OH and NH4+, a high energy barrier makes it disfavored. (C) 1997 Elsevier Science B.V.