SINGLE-LAYER AND DOUBLE-LAYER COUPLING OF SCHRODINGER AND POISSON-BOLTZMANN EQUATIONS

We present a method for incorporating solvent effects, including ionic strength, into ab initio electronic structure determinations and appl y the method to the calculation of the free energy of solvation of the carbonate ion, CO32-. The Green's function-based method couples the S chrodinger and linearized Poisson-Boltzmann equations through both the single and double layer surface charge distributions induced at a mol ecular-solvent interface. Single and double layers of charge are obtai ned from solution of the Poisson-Boltzmann equation (and added iterati vely to the Hamiltonian) using electronic structure results (MP2/6-31G *) directly, eliminating the uncertainty in employing fractional char ges.