The computational study of excited states of molecular systems in a condensed phase introduces problems not present in analogous studies on isolated molecules. Some of this problems can be faced by a modellization based on a continuum (i.e. implicit) description of the solvent. This can be achieved through the polarizable continuum model (PCM), whidely used in its basic formulation to study ground state properties of molecular solutes. The consideration of molecular properties of excited states has led to the elaboration of numerous additional features not presen in the basic version of PCM, some among which: non-equilibrium effects, state-specific vs linear response QM description, analytical gradients, and electronic coupling between solvated chromophores, are reviewed in the present contribution. The paper includes also with the presentation of some selected computational results to show the potentialities of the approach.

Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models

CAPPELLI, Chiara;
2009

Abstract

The computational study of excited states of molecular systems in a condensed phase introduces problems not present in analogous studies on isolated molecules. Some of this problems can be faced by a modellization based on a continuum (i.e. implicit) description of the solvent. This can be achieved through the polarizable continuum model (PCM), whidely used in its basic formulation to study ground state properties of molecular solutes. The consideration of molecular properties of excited states has led to the elaboration of numerous additional features not presen in the basic version of PCM, some among which: non-equilibrium effects, state-specific vs linear response QM description, analytical gradients, and electronic coupling between solvated chromophores, are reviewed in the present contribution. The paper includes also with the presentation of some selected computational results to show the potentialities of the approach.
Practical Aspects of Computational Chemistry
Springer
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/59421
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