Incorporation of solvent effects into ab initio molecular orbital calculations by the generalized Born formula. Formulation, parameterization, and applications

摘要

A recently developed method for incorporation of solvent effects into ab inilio SCF calculations using the generalized Born tbrrau U was modi fiod by (i) introducing a sieiic factor which accounts for the exclusion of the solvent shell of an atom in a molecule fry ihe other atoms, and (ii) re-determination of the paramciers used to evaluate the atomic radii which are expressed as a function of Ihe atomic clinrge obtainetl by Lo'wdin population analysis.-Thc hydration free energies of neutral molecules, cations, and anions are Calculated semi-quanlitalively by the new version of the method. The results of its application to the SN2 reaction of CI~- and CH;C1, Ihe SnI ionic dissociation of j-BuCl, and the internal rotation in formamide are presented.