First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (Articolo in rivista)

Type

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

Label

• First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

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

• 10.1016/j.comptc.2014.03.003 (literal)

Alternative label

• Ávila Ferrer, Francisco José; Cerezo, Javier; Soto, Juan; Improta, Roberto; Santoro, Fabrizio (2014)
  First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening
  in Computational and theoretical chemistry (Print)
  (literal)

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

• Ávila Ferrer, Francisco José; Cerezo, Javier; Soto, Juan; Improta, Roberto; Santoro, Fabrizio (literal)

Pagina inizio

• 328 (literal)

Pagina fine

• 337 (literal)

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

• http://www.scopus.com/record/display.url?eid=2-s2.0-84903901064&origin=inward (literal)

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

• 1040-1041 (literal)

Rivista

• Computational and theoretical chemistry (Rivista)

Note

• Scopu (literal)

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

• Consiglio Nazionale delle Ricerche; Universidad de Malaga; Universidad de Murcia; Istituto di Biostrutture e Bioimmagini (literal)

Titolo

• First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (literal)

Abstract

• We compute the line shape of absorption and emission electronic spectra of two different dyes, Coumarin C153 and N-methyl-6-Quinolinium betaine accounting for the vibronic structure, temperature effects and polar solvent inhomogeneous broadening, without using any phenomenological parameter. We exploit a number of recent developments including a time-dependent (TD) approach to the computation of vibronic spectra that provides fully converged line shapes at finite temperature accounting for both Duschinsky and Herzberg-Teller effects, and the state-specific (SS) implementation of Polarizable Continuum Model (PCM). This latter is adopted to compute the solvent reorganization energy connected to inhomogenoeus broadening. We compute the absorption and fluorescence spectra in the gas-phase, non-polar and polar solvents analyzing the relative importance of different sources of broadening. To this end we investigate the performance of TD Density Functional Theory, Complete Active Space Self Consistent Field (CASSCF) and Complete Active Space second-order Perturbation Theory (CASPT2) methods in the computation of inhomogeneous broadening. © 2014 Elsevier B.V. (literal)

Prodotto di

• Modelli e metodi per la spettroscopia computazionale ed i fenomeni dinamici di trasporto di carica ed energia (PM.P07.014.002) (Modulo)
• Institute of biostructure and bioimaging (IBB) (Istituto)
• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)

Autore CNR

• FABRIZIO SANTORO (Persona)
• FRANCISCO JOSE AVILA FERRER (Persona)
• ROBERTO IMPROTA (Persona)

Insieme di parole chiave

• Parole chiave di "First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)
• Institute of biostructure and bioimaging (IBB) (Istituto)
• Modelli e metodi per la spettroscopia computazionale ed i fenomeni dinamici di trasporto di carica ed energia (PM.P07.014.002) (Modulo)

Autore CNR di

• ROBERTO IMPROTA (Persona)
• FABRIZIO SANTORO (Persona)
• FRANCISCO JOSE AVILA FERRER (Persona)

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

• Computational and theoretical chemistry (Rivista)

Insieme di parole chiave di

• Parole chiave di "First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening" (Insieme di parole chiave)