AB-INITIO STUDY OF IONIC-SOLUTIONS BY A POLARIZABLE CONTINUUM DIELECTRIC MODEL

A new implementation of a recently developed formalism to describe che mical systems in ionic solutions is presented. It allows ab initio cal culations at the Hartree-Fock and density functional levels on closed and open shell systems, taking into account the ionic atmosphere effec ts at not too large concentrations. Test calculations on simple system s are compared to experimental data and to values obtained by numerica l integration of the Poisson-Boltzmann equation. A more complex system , namely the glycine radical in aqueous solution, is also analyzed. (C ) 1998 Elsevier Science B.V.