Confinement effects of solvation on a molecule physisorbed on a polarizable continuum particle

Abstract

We investigate the effects of solvation on the static properties of a molecule physisorbed on a spherical polarizable continuum particle, with a static dielectric constant. The effective polarizability of the physisorbed molecule is enhanced by a factor of 105 in vacuo and by only 102 when solvated. The electrostatic interaction between molecules and the polarizable continuum particle (PCP) results in a magnified reflected electric field with a magnitude that depends on the PCP-molecule separation. A similar and greater magnification effect in reflected field also results from the PCP-field (external electric field) interaction. The variation of the polarizability of the molecules with respect to the changes in their environment illustrates the importance of electrostatic interaction in the enhancement of the effective polarizability. In the course of the investigation, the solute and the continuous body are represented with the same adaptive multi-wavelet basis functions, thereby, within the user specified precision, eliminating basis set error.