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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22 August 1997
Research Article|
August 22 1997
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics Available to Purchase
E. Cancès;
E. Cancès
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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B. Mennucci;
B. Mennucci
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Risorgimento 35, 56126 Pisa, Italy
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J. Tomasi
J. Tomasi
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Risorgimento 35, 56126 Pisa, Italy
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E. Cancès
B. Mennucci
J. Tomasi
CERMICS, Ecole Nationale des Ponts et Chaussées, 6 & 8 Avenue Blaise Pascal, Cité Descartes, 77455 Champs-sur-Marne Cedex 2, France
J. Chem. Phys. 107, 3032–3041 (1997)
Article history
Received:
February 28 1997
Accepted:
May 22 1997
Citation
E. Cancès, B. Mennucci, J. Tomasi; A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics. J. Chem. Phys. 22 August 1997; 107 (8): 3032–3041. https://doi.org/10.1063/1.474659
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