Ab initio study of ionic solutions by a polarizable continuum dielectric model

A new implementation of a recently developed formalism to describe chemical systems in ionic solutions is presented. It allows ab initio calculations at the Hartree–Fock and density functional levels on closed and open shell systems, taking into account the ionic atmosphere effects at not too large concentrations. Test calculations on simple systems are compared to experimental data and to values obtained by numerical integration of the Poisson–Boltzmann equation. A more complex system, namely the glycine radical in aqueous solution, is also analyzed.