Computing the inhomogeneousbroadening of electronic transitions in solution: a first-principle quantummechanical approach (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Computing the inhomogeneousbroadening of electronic transitions in solution: a first-principle quantummechanical approach (Articolo in rivista) (literal)

Anno

• 2011-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1039/c1cp22115a (literal)

Alternative label

• Avila Ferrer FJ, Improta R, Santoro F, Barone V. (2011)
  Computing the inhomogeneousbroadening of electronic transitions in solution: a first-principle quantummechanical approach
  in Physical chemistry chemical physics (Online)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Avila Ferrer FJ, Improta R, Santoro F, Barone V. (literal)

Pagina inizio

• 17007 (literal)

Pagina fine

• 17012 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 13 (literal)

Rivista

• Physical chemistry chemical physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 6 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 38 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• University of Málaga, Physical Chemistry, Faculty of Science, Málaga, 29071, Spain. Istituto di Biostrutture e Bioimmagini, CNR, NAPOLI (literal)

Titolo

• Computing the inhomogeneousbroadening of electronic transitions in solution: a first-principle quantummechanical approach (literal)

Abstract

• Starting from Marcus's relationship connecting the inhomogeneous broadening with the solvent reorganization energy and exploiting recent state-specific developments in PCM/TD-DFT calculations, we propose a procedure to estimate the polar broadening of optical transitions. When applied to two representative molecular probes, coumarin C153 and 4-aminophthalimide, in different solvents, our approach provides for the polar broadening values fully consistent with the experimental ones. Thanks to these achievements, for the first time fully ab initio vibrationally resolved absorption spectra in solution are computed, obtaining spectra for coumarin C153 in remarkable agreement with experiments. (literal)

Prodotto di

• Le proprietà magnetiche di radicali di interesse biologico ed ambientale: un approccio multiscala (PM.P07.005.003) (Modulo)
• Institute of biostructure and bioimaging (IBB) (Istituto)

Autore CNR

• ROBERTO IMPROTA (Unità di personale interno)

Incoming links:

Autore CNR di

• ROBERTO IMPROTA (Unità di personale interno)

Prodotto

• Institute of biostructure and bioimaging (IBB) (Istituto)
• Le proprietà magnetiche di radicali di interesse biologico ed ambientale: un approccio multiscala (PM.P07.005.003) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Physical chemistry chemical physics (Rivista)