Polarization-corrected molecular electrostatic potential for the cation binding problem

The molecular electrostatic potential (MESP) and polarization-corrected MES P (PMESP) minima for some small molecules are calculated on the surface gen erated by rolling cations (Li+ and Na+) on their van der Waals surfaces. Th e cation binding energies of these molecules are obtained with HF/6-31G** l evel ab initio calculations. A noteworthy outcome of the present study is t hat the plot of these binding energies and the corresponding PMESP surface minimum values turns out to be remarkably linear with a slope close to unit y. The PMESP is thus found to work as a powerful tool for unearthing the pa tterns of cation binding sites and energetics for molecular systems. (C) 20 01 Elsevier Science B.V. All rights reserved.