Efficient time-independent method for the calculation of resonance Raman spectra in sizeable molecules including Duschinsky and Herzberg-Teller effects (Articolo in rivista)

Type

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

Label

• Efficient time-independent method for the calculation of resonance Raman spectra in sizeable molecules including Duschinsky and Herzberg-Teller effects (Articolo in rivista) (literal)

Anno

• 2011-01-01T00:00:00+01:00 (literal)

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

• 10.1021/ct200054w (literal)

Alternative label

• Santoro F., Cappelli C., Barone V. (2011)
  Efficient time-independent method for the calculation of resonance Raman spectra in sizeable molecules including Duschinsky and Herzberg-Teller effects
  in Journal of chemical theory and computation
  (literal)

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

• Santoro F., Cappelli C., Barone V. (literal)

Pagina inizio

• 1824 (literal)

Pagina fine

• 1839 (literal)

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

• 7 (literal)

Rivista

• Journal of chemical theory and computation (Rivista)

Note

• ISI Web of Science (WOS) (literal)

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

• Cappelli C. (literal)

Titolo

• Efficient time-independent method for the calculation of resonance Raman spectra in sizeable molecules including Duschinsky and Herzberg-Teller effects (literal)

Abstract

• We present a method of modeling vibrational resonance Raman scattering (RRS) spectra of isolated and solvated systems with the inclusion of Franck-Condon (FC) and Herzberg-Teller (HT) effects and a full account for possible differences between the harmonic potential energy surfaces of the initial and resonant electronic states. It describes fundamentals, overtones, and combination bands and computes the RRS spectrum as a two-dimensional function of the incident and scattered frequencies. The theoretical foundations of the method are described and the differences w.ith other currently available methodologies are outlined. Applications to the phenoxyl radical in the gas phase and indolinedimethine-malononitrile (IDMN) in acetonitrile and cyclohexane solution are reported, as well as comparisons with available experimental data (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)
• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)

Autore CNR

• FABRIZIO SANTORO (Persona)
• VINCENZO BARONE (Unità di personale esterno)

Incoming links:

Prodotto

• Istituto di chimica dei composti organo metallici (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)
• VINCENZO BARONE (Unità di personale esterno)

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

• Journal of chemical theory and computation (Rivista)