Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect (Articolo in rivista)

Type

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

Label

• Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect (Articolo in rivista) (literal)

Anno

• 2013-01-01T00:00:00+01:00 (literal)

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

• 10.1080/00268976.2013.809490 (literal)

Alternative label

• Lin, Na and Barone, Vincenzo and Cappelli, Chiara and Zhao, Xian and Ruud, Kenneth and Santoro, Fabrizio (2013)
  Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect
  in Molecular physics (Print)
  (literal)

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

• Lin, Na and Barone, Vincenzo and Cappelli, Chiara and Zhao, Xian and Ruud, Kenneth and Santoro, Fabrizio (literal)

Pagina inizio

• 1511 (literal)

Pagina fine

• 1525 (literal)

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

• http://www.tandfonline.com/doi/abs/10.1080/00268976.2013.809490 (literal)

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

• 111 (literal)

Rivista

• Molecular physics (Rivista)

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

• 9-11 (literal)

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

• a State Key Laboratory of Crystal Materials , Shandong University , Shandong , China b Centre for Theoretical and Computational Chemistry, Department of Chemistry , University of Tromsø , Tromsø , Norway c Scuola Normale Superiore, Piazza dei Cavalieri 7 , Pisa , Italy d Dipartimento di Chimica e Chimica Industriale , Università di Pisa , Pisa , Italy e Consiglio Nazionale delle Ricerche - CNR, Istituto di Chimica dei Composti Organo Metallici (ICCOM-CNR) , Pisa , Italy (literal)

Titolo

• Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect (literal)

Abstract

• We simulate the resonance Raman spectra of trans-stilbene using a recently developed time-independent method that allows computations of the full two-dimensional spectrum as a function of the incident and scattered frequencies, including both the Franck-Condon and the Herzberg-Teller contributions. The potential energy surfaces (PESs) of the ground and resonant states are described in the harmonic approximation using density functional theory PBE0/6-31+G(d,p) calculations in gas phase and in cyclohexane. The simulated spectra are in good agreement with the experimental data [J. Chem. Phys. 83, 5000 (1985)] measured at four different excitation wavelengths, and allow us to unambiguously assign the main experimental bands. We perform an extensive comparison of the performance of four different vertical or adiabatic models for the PES of the resonant state, dissecting the effects of nuclear displacements and Duschinsky mixings on the spectra. (literal)

Prodotto di

• Institute of chemistry of organometallic compounds (ICCOM) (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

• FABRIZIO SANTORO (Persona)

Incoming links:

Prodotto

• Institute of chemistry of organometallic compounds (ICCOM) (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

• FABRIZIO SANTORO (Persona)

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

• Molecular physics (Rivista)