Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models (Articolo in rivista)

Type
Label
  • Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models (Articolo in rivista) (literal)
Anno
  • 2005-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.1867373 (literal)
Alternative label
  • R. Cammi; S. Corni; B. Mennucci; J. Tomasi (2005)
    Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • R. Cammi; S. Corni; B. Mennucci; J. Tomasi (literal)
Pagina inizio
  • 104513 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 122 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Dip. Chimica, Universita' Parma, Parma, Italy INFM Center S3, Modena, Italy Dip. Chimica e Chimica Industriale, Universita' di Pisa, Pisa, Italy (literal)
Titolo
  • Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models (literal)
Abstract
  • We present a formal comparison between the two different approaches to the calculation of electronic excitation energies of molecules in solution within the continuum solvation model framework, taking also into account nonequilibrium effects. These two approaches, one based on the explicit evaluation of the excited state wave function of the solute and the other based on the linear response theory, are here proven to give formally different expressions for the excitation energies even when exact eigenstates are considered. Calculations performed for some illustrative examples show that this formal difference has sensible effects on absolute solvatochromic shifts ?i.e., with respect to gas phase? while it has small effects on relative ?i.e., nonpolar to polar solvent? solvatochromic shifts. (literal)
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