Tm. Domracheva et al., An ab initio model of simplest water-zeolite adsorption complexes: Mobile proton formation, RUSS J PH C, 73(7), 1999, pp. 1115-1120
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.