Solvation of [N3.sup.-] at the water surface: The polarizable continuum model approach

A new quantum mechanical model is described to introduce Pauli repulsion interaction between a molecular solute and the surrounding solvent in the framework of the Polarizable Continuum Model. The new model is derived to allow naturally for a position-dependent solvent density, which makes it possible to employ the derived expression for the calculation of molecular properties at the interface between two different dielectrics.