A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

被引:6163
作者
Cances, E [1 ]
Mennucci, B [1 ]
Tomasi, J [1 ]
机构
[1] UNIV PISA, DIPARTIMENTO CHIM & CHIM IND, I-56126 PISA, ITALY
关键词
D O I
10.1063/1.474659
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
We present a new integral equation formulation of the polarizable continuum model (PCM) which allows one to treat in a single approach dielectrics of different nature: standard isotropic liquids, intrinsically anisotropic medialike liquid crystals and solid matrices, or ionic solutions. The present work shows that integral equation methods may be used with success also for the latter cases, which are usually studied with three-dimensional methods, by far less competitive in terms of computational effort. We present the theoretical bases which underlie the method and some numerical tests which show both a complete equivalence with standard PCM versions for isotropic solvents, and a good efficiency for calculations with anisotropic dielectrics. (C) 1997 American Institute of Physics.
引用
收藏
页码:3032 / 3041
页数:10
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