Abinitiocalculation of the thermochemical data on the H3O++H2O=H5O+2gashyphen;phase clustering

摘要

Thermochemical data for the clustering H3O++H2O=H3O+sdot;sdot;sdot;H2O have been estimated theoretically. Basis set dependence of the entropy change as well as of the enthalpy change has been examined. The doublehyphen;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.