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Issue 23, 2002
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Molecular properties in solution described with a continuum solvation model

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Abstract

The study of molecular systems in a condensed phase with quantum-mechanical tools introduces problems not present in analogous studies on isolated molecules. Some of these problems are presented in the introductory part to justify a strategy to elaborate a theoretical model starting from an accurate continuum description of the solvent. This is here achieved through the polarizable continuum model (PCM), which also permits explicit consideration of solvent molecules. The decision of relying on the description of a large number of properties to refine the model is then justified. The consideration of complex molecular properties of a various nature has led to the elaboration of numerous additional features not present in the basic version of PCM, some among which are here briefly presented: local field and nonequilibrium effects, specific solute–solute and solute–solvent interactions, description of condensed phase with more complex structure. The paper ends with the presentation of some results, selected among a larger set of available examples, and limited to a few properties, to show the potentialities of the approach.

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Publication details

The article was received on 24 Jul 2002, accepted on 07 Oct 2002 and first published on 28 Oct 2002


Article type: Invited Article
DOI: 10.1039/B207281P
Citation: Phys. Chem. Chem. Phys., 2002,4, 5697-5712
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    Molecular properties in solution described with a continuum solvation model

    J. Tomasi, R. Cammi, B. Mennucci, C. Cappelli and S. Corni, Phys. Chem. Chem. Phys., 2002, 4, 5697
    DOI: 10.1039/B207281P

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