Model systems basic electrostatic problem

Abstract This chapter introduces to the basic definitions of the PCM model for a molecular solute. The basic electrostatic problem for the determination of the solute-solvent interaction is described within the Integral Equation Formalism (lEF-PCM), and the QM problem associated to the effective Hamiltonian of the molecular solute is formulated in terms of a basic energy functional which has the thermodynamic status of a free-energy for the entire solute-solvent system. The QM problems for the molecular solute is exemplified at the Hartree-Fock and at the coupled-cluster level methods. 

To end up this Section, we consider now an alternative ASC approach which strongly deviates from the basic set up previously discussed. The quantum system, the solute , has been considered immersed in a continuum solvent distribution characterized, pritna facie, by its dielectric response function. Klamt and Schuiirman (1993) propose to replace the dielectric response function with the response function of a liquid electric conductor (the so-called COSMO model). In doing so, one has other electrostatic problems, with simpler boundary conditions. In fact, for a system of charges (the solute) in a screening conductor (where = oo), the electro-... 

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