A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
1
CERMICS, Ecole Nationale des Ponts et Chaussées, 6 & 8 Avenue Blaise Pascal, Cité Descartes, 77455 Champs-sur-Marne Cedex 2, France
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Тип публикации: Journal Article
Дата публикации: 1997-08-22
scimago Q1
wos Q2
БС2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
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.
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CANCÈS E., MENNUCCI B., TOMASI J. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics // Journal of Chemical Physics. 1997. Vol. 107. No. 8. pp. 3032-3041.
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CANCÈS E., MENNUCCI B., TOMASI J. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics // Journal of Chemical Physics. 1997. Vol. 107. No. 8. pp. 3032-3041.
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TY - JOUR
DO - 10.1063/1.474659
UR - https://doi.org/10.1063/1.474659
TI - A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
T2 - Journal of Chemical Physics
AU - CANCÈS, E.
AU - MENNUCCI, B.
AU - TOMASI, J.
PY - 1997
DA - 1997/08/22
PB - AIP Publishing
SP - 3032-3041
IS - 8
VL - 107
SN - 0021-9606
SN - 1089-7690
ER -
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@article{1997_CANCÈS,
author = {E. CANCÈS and B. MENNUCCI and J. TOMASI},
title = {A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics},
journal = {Journal of Chemical Physics},
year = {1997},
volume = {107},
publisher = {AIP Publishing},
month = {aug},
url = {https://doi.org/10.1063/1.474659},
number = {8},
pages = {3032--3041},
doi = {10.1063/1.474659}
}
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CANCÈS, E., et al. “A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics.” Journal of Chemical Physics, vol. 107, no. 8, Aug. 1997, pp. 3032-3041. https://doi.org/10.1063/1.474659.
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