ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We present a formulation of the nonequilibrium solvation problem for the polarizable continuum model (PCM) computational scheme. The solvent is represented by a linear and homogeneous dielectric, characterized by a partition of the medium polarization vector P into a slow and a fast component: P = P8 + Pf. The formalism is expressed in terms of the “direct-BEM” PCM procedure, exploiting the stationarity condition of the free-energy functional of the solute-solvent system in a boundary element method (BEM) computational approach. It parallels a preceding version [Aguilar et al., J. Chem. Phys. 98, 7375 (1993)] based on an iterative PCM procedure. The present version is more convenient for the use of the coupled perturbed Hartree-Fock formalism. The application to the evaluation of the frequency-dependent molecular polarizability is presented as an example. © 1995 John Wiley & Sons, Inc.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560850
