SOLUTE-SOLVENT ELECTROSTATIC INTERACTIONS WITH NONHOMOGENEOUS RADIAL DIELECTRIC FUNCTIONS

被引：53

作者：

COSSI, M

MENNUCCI, B

TOMASI, J

机构：

[1] Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Pisa, via Risorgimento

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 228卷 / 1-3期

关键词：

D O I：

10.1016/0009-2614(94)00909-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Distance-dependent permittivity functions, epsilon(r), allow the description of ionic or dipolar solutes more accurately than the usual homogeneous Onsager model. We present an extension of the polarizable continuum method (PCM) which is able to calculate solute-solvent electrostatic interactions in the case of a non-homogeneous dielectric constant. Every functional form for epsilon(T) can be implemented in this extended PCM version: some results using the Block-Walker permittivity function are reported.

引用

页码：165 / 170

页数：6

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