GENERAL PARAMETERIZATION OF A REACTION FIELD-THEORY COMBINED WITH THEBOUNDARY-ELEMENT METHOD

We described various technical aspects in applying reaction field theo ries using continuum models to practical problems. It was investigated how solvent-dependent properties of solute molecules are influenced b y the following factors: difference in quantum-chemical description of solute-solvent (continuum dielectric) interaction, difference in valu es of empirically determinable parameters such as atomic radii to defi ne a size of a cavity created in a dielectric to accommodate a solute, and difference in the sophistication level of molecular orbital calcu lation, including electron correlation and different parameter sets (M NDO, AM1, and PM3). Through these investigations, the better parameter sets were found to evaluate accurately physicochemically important pa rameters such as hydration enthalpy. (C) 1994 by John Wiley and Sons, Inc.