The calculation of excited-state polarizabilities of solvated molecules

Issue title: Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters, Part I

Article type: Research Article

Authors: Ruud, Kenneth^{a; *} | Mennucci, Benedetta^b | Cammi, Roberto^c | Frediani, Luca^c

Affiliations: [a] Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway | [b] Dipartimento di Chimica e Chimica Industriale. Universitá di Pisa, Via Risorgimento 35, 56126 Pisa, Italy | [c] Dipartimento di Chimica Generale ed Inorganica. Universitá di Parma, viale delle Scienze, 43100 Parma, Italy

Correspondence: [*] Corresponding author. E-mail: [email protected].

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.

Keywords: excited-state polarizability, solvated molecules, Ab initio calculation

DOI: 10.3233/JCM-2004-4314

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 4, no. 3, pp. 381-397, 2004