Duschinsky, Herzberg-Teller, and multiple electronic resonance interferential effects in resonance raman spectra and excitation profiles. The case of pyrene (Articolo in rivista)

Type
Label
  • Duschinsky, Herzberg-Teller, and multiple electronic resonance interferential effects in resonance raman spectra and excitation profiles. The case of pyrene (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ct400197y (literal)
Alternative label
  • Ávila Ferrer, Francisco José; Barone, Vincenzo A.; Cappelli, Chiara; Santoro, Fabrizio (2013)
    Duschinsky, Herzberg-Teller, and multiple electronic resonance interferential effects in resonance raman spectra and excitation profiles. The case of pyrene
    in Journal of chemical theory and computation
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Ávila Ferrer, Francisco José; Barone, Vincenzo A.; Cappelli, Chiara; Santoro, Fabrizio (literal)
Pagina inizio
  • 3597 (literal)
Pagina fine
  • 3611 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.scopus.com/record/display.url?eid=2-s2.0-84882414560&origin=inward (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 9 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 8 (literal)
Note
  • Scopu (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Consiglio Nazionale delle Ricerche; Scuola Normale Superiore di Pisa; Universita di Pisa; Universidad de Malaga (literal)
Titolo
  • Duschinsky, Herzberg-Teller, and multiple electronic resonance interferential effects in resonance raman spectra and excitation profiles. The case of pyrene (literal)
Abstract
  • We show that a recently developed time-independent approach for the calculation of vibrational resonance Raman (vRR) spectra is able to describe Duschinsky and Herzberg-Teller (HT) effects acting on a single resonant state, together with interferential contributions arising from multiple electronic resonances, allowing us to investigate in detail how their interplay determines both the vRR spectra at selected wavelengths and the Raman excitation profiles. We apply this methodology to the study of the spectra of pyrene in acetonitrile, an ideal system since it exhibits three close-lying electronic transitions that are bright but also subjected to HT effects. To single out the different contributions to vRR line shapes we adopted two different adiabatic models for resonant-state potential energy surfaces, namely, Adiabatic Shift (only accounting from equilibrium geometry displacements) and Adiabatic Hessian (AH, including also the Duschinsky effects), and Franck-Condon (FC) or HT approximations for the transition dipole. We show that, on balance, FC+HT calculations within the AH model provide the best agreement with experiment. Moreover, our methodology permits to individuate bands in the experimental spectra due to the simultaneous contribution of more than one resonant state and to point out and analyze interferential effects between the FC and HT terms in each resonance Raman process, together with FC-HT and HT-HT interferences between different electronic states. © 2013 American Chemical Society. (literal)
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