Proton transfer reactions within the NH3CH3OH+ cluster

The hydrogen-bonding cluster NH3CH3OH was studied by ab initio calculations at the HF/6–31G∗ and MP2/6-3G∗∗ levels. Equilibrium geometries of both neutral and ionic NH3CH3OH clusters, and dissociation channels and dissociation energies of the ionic clusters, are presented. The results show that when NH3CH3OH is vertically ionized, CH3O and NH4+ are the dominant products via a fast proton transfer reaction. For another channel corresponding to the production of CH2OH and NH4+, a high energy barrier makes it disfavored.