An ab initio model of simplest water-zeolite adsorption complexes: Mobile proton formation

The configurations of water complexes with model cyclic zeolite fragments f ormed by three and four silicon- and aluminumoxygen tetrahedra were optimiz ed and the normal vibration frequencies estimated at the level of the Hartr ee-Fock approximation taking into account second-order Moller-Plesset pertu rbation theory corrections. The calculation results provide insight into a possible mechanism of mobile proton formation without complete water dissoc iation and the formation of so-called bridge protons.