Published in

IOS Press, Journal of Computational Methods in Sciences and Engineering, 3(4), p. 381-397, 2004

DOI: 10.3233/jcm-2004-4314

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The calculation of excited-state polarizabilities of solvated molecules

Journal article published in 2004 by Kenneth Ruud ORCID, Benedetta Mennucci ORCID, Roberto Cammi, Luca Frediani
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We briefly review the different ab initio methods that have been introduced for the calculation of excited-state polarizabilities of molecules in solution. Emphasis is put on the conceptual differences between the methods, emphasizing the strengths and weaknesses of the different approaches. A general discussion of the use of dielectric continuum methods in the modeling of linear and non-linear electric properties of ground- and excited state polarizabilities is given. Particular attention is given to the notion of equilibrium and non-equilibrium solvation models. We discuss the results of the few theoretical calculations that have been presented in the literature at the time of this review, and also give a few new results.