Cavity model protonated hydrate

Recently, a new category of methods, the cavity model, has been proposed to account for the solvent effect. Molecules or supermolecules are embedded in a cavity surrounded by a dielectric continuum, the solvent being represented by its static dielectric constant. The molecules (supermolecules) polarize the continuum. As a consequence this creates an electrostatic potential in the cavity. This reaction potential interacts with the molecules (supermolecules). This effect can be taken into account through an interaction operator. The usual SCF scheme is modified into a SCRF (self consistent reaction field) scheme, and similar modifications can be implemented beyond the SCF level. Several studies based on this category of methods have been published on protonated hydrates. They account for the solvent effect on the filling of the first solvation shell (53, 69), the charges (69, 76) and the energy barrier to proton transfer (53, 76). 

---