Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model

Authors

Yali Wang, University of Nebraska - Lincoln
Hui Li, University of Nebraska at LincolnFollow

Document Type

Article

Date of this Version

2009

Comments

Published in THE JOURNAL OF CHEMICAL PHYSICS 131, 206101 (2009). Copyright © 2009 American Institute of Physics. Used by Permission

Abstract

The fixed points with variable areas [FIXPVA (Ref. 1)] tessellation scheme is used to obtain smooth potential energy surfaces for the cavitation G_cav, dispersion G_dis, and repulsion G_rep free energies in the polarizable continuum model (PCM). It is shown that FIXPVA can reproduce the standard GEPOL (Ref. 4) results to within 1 kcal/mol.