SOLUTE-SOLVENT ELECTROSTATIC INTERACTIONS WITH NONHOMOGENEOUS RADIAL DIELECTRIC FUNCTIONS

Authors
COSSI M MENNUCCI B TOMASI J
Citation
M. Cossi et al., SOLUTE-SOLVENT ELECTROSTATIC INTERACTIONS WITH NONHOMOGENEOUS RADIAL DIELECTRIC FUNCTIONS, Chemical physics letters, 228(1-3), 1994, pp. 165-170
Citations number
39
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
228
Issue
1-3
Year of publication
1994
Pages
165 - 170
Database
ISI
SICI code
0009-2614(1994)228:1-3<165:SEIWNR>2.0.ZU;2-N
Abstract
Distance-dependent permittivity functions, epsilon(r), allow the descr iption of ionic or dipolar solutes more accurately than the usual homo geneous Onsager model. We present an extension of the polarizable cont inuum method (PCM) which is able to calculate solute-solvent electrost atic interactions in the case of a non-homogeneous dielectric constant . Every functional form for epsilon(T) can be implemented in this exte nded PCM version: some results using the Block-Walker permittivity fun ction are reported.