Computational spectroscopy in solution: Methods and models for investigating complex systems

Vincenzo Barone, Enrico Benassi, Carnimeo Ivan

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Citation (Scopus)


In this contribution, some issues related to the interpretation, simulation and modelling of solvent effects on the absorption and emission spectra of organic dyes are presented and discussed. First, a brief analysis of the physical basis of solvent effects on the electronic transitions is reported, in order to introduce the most important phenomena and quantities tuning the so-called solvatochromic shifts. This is followed by a general discussion of the most common models employed for the interpretation, simulation and prediction of such effects. A general and effective multilayer scheme is analyzed in some detail, which has been developed in the past years and is known to provide-in most cases-quantitative predictions of the spectral features of solvated molecules. Afterwards, starting from this general model, some approximations are introduced, l ading to simplified and cost effective analytical schemes. In order to sketch a more complete perspective of the models still used by spectroscopists, phenomenological methods are critically discussed. Finally, broadening of spectral lines by both symmetric (solvent relaxation) and possibly asymmetric (vibronic) contributions is shortly analysed. In all cases, the theoretical bases of the methods, as well as practical applications and test cases are given, in order to clarify the most interesting aspects of all the discussed models.

Original languageEnglish
Title of host publicationQuantum Modeling of Complex Molecular Systems
PublisherSpringer International Publishing
Number of pages71
ISBN (Electronic)9783319216263
ISBN (Print)9783319216256
Publication statusPublished - 1 Jan 2015
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Engineering(all)
  • Physics and Astronomy(all)

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