Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects
Date
2003
Authors
Leontyev, I V
Vener, M V
Rostov, Ivan
Basilevsky, M V
Newton, Marshall D
Journal Title
Journal ISSN
Volume Title
Publisher
American Institute of Physics (AIP)
Abstract
The methodology for the computation of charge transfer reorganization energies was developed. The problem of a consistent separation of inertial and electronic polarization was also solved in a simple continuum electron transfer (ET) theories. The electrostatic component of experimental equilibrium solvation energies was obtained.
Description
Keywords
Keywords: Boundary conditions; Charge transfer; Computer simulation; Continuum mechanics; Electric charge; Electric fields; Electrostatics; Mathematical models; Molecular dynamics; Permittivity; Poisson equation; Solvents; Solvation effects; High energy physics
Citation
Collections
Source
Journal of Chemical Physics
Type
Journal article