Theoretical basis of the empirical reaction field approximations through continuum model |
| |
Authors: | Raymond Constanciel |
| |
Affiliation: | (1) Laboratoire de Dynamique des Interactions Moléculaires du CNRS ER no. 271, Université P et M Curie, 4 Place Jussieu, F-75230 Paris Cedex 05 |
| |
Abstract: | We derive from exact integral equations of classical electrostatics some approximate expressions of the interaction energy of a point charge distribution with a dielectric medium. We show how they can be used for computing the wave functions of solvated species imbedded in cavities formed by interlocking spheres in a polarizable continuum. We discuss the relation between these formulae and the ones proposed earlier on empirical basis and we especially emphasize the improvement that they bring out. |
| |
Keywords: | Reaction field theory Continuum model Solvaton and desolvaton effects |
本文献已被 SpringerLink 等数据库收录! |