<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> calculation of the thermochemical data on the H3O++H2O=H5O+2 gas-phase clustering

Abstract

Thermochemical data for the clustering H3O++H2O=H3O+⋅⋅⋅H2O have been estimated theoretically. Basis set dependence of the entropy change as well as of the enthalpy change has been examined. The double-zeta plus polarization quality is required to reproduce them satisfactorily. The stabilizing dispersion energy which corresponds to an intermolecular correlation correction is calculated to be about 3 kcal/mol. The role of components of enthalpy and entropy changes has been discussed.