Robust and user-friendly models beyond the harmonic level of theory for vibrational spectroscopy (Comunicazione a convegno)

Type

• Prodotto della ricerca (Classe)
• Comunicazione a convegno (Classe)

Label

• Robust and user-friendly models beyond the harmonic level of theory for vibrational spectroscopy (Comunicazione a convegno) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Alternative label

• Bloino, Julien; Biczysko, Malgorzata; Barone, Vincenzo (2012)
  Robust and user-friendly models beyond the harmonic level of theory for vibrational spectroscopy
  in 243rd American Chemical Society National Meeting & Exposition, San Diego, USA, 25/03/2012-29/03/2012
  (literal)

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

• Bloino, Julien; Biczysko, Malgorzata; Barone, Vincenzo (literal)

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

• Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organometallici (CNR-ICCOM), UOS di Pisa, Via G. Moruzzi, 1 I-56124 Pisa (Italy) Scuola Normale Superiore, piazza dei Cavalieri 7, I-56126 Pisa (Italy); Center for Nanotechnology Innovation @NEST, Istituto Italiano di Tecnologia, Piazza San Silvestro 12, I-56127 Pisa (Italy); (literal)

Titolo

• Robust and user-friendly models beyond the harmonic level of theory for vibrational spectroscopy (literal)

Abstract

• Vibrational spectroscopy represents the tool of choice for the characterization of molecular systems, in particular the univocal determination of their structures. The interpretation of most experimental spectra is difficult due to their inherent complexity and computational spectroscopy has shown to be a valuable tool to help unravel the various contributions to the spectrum, allowing for a better understanding of the underlying phenomena. However, most calculations are still limited to the harmonic oscillator level. In this context, we present a robust and versatile model to compute vibrational properties at the anharmonic level, using second order perturbation theory. In particular, a consistent method is used to overcome the well-known problem of Fermi resonances in vibrational energy calculations. The anharmonic correction is also applied to intensity calculations, allowing us to compute infrared, vibrational circular dichroism and Raman spectra. The overall quality of the approach is shown in comparison with experimental results. (literal)

Prodotto di

• Costruzione di banche dati di modelling predittivo per sistemi e processi di interesse nei Beni Culturali (PM.P07.015.005) (Modulo)
• Institute of chemistry of organometallic compounds (ICCOM) (Istituto)

Autore CNR

• JULIEN BLOINO (Persona)

Incoming links:

Prodotto

• Institute of chemistry of organometallic compounds (ICCOM) (Istituto)
• Costruzione di banche dati di modelling predittivo per sistemi e processi di interesse nei Beni Culturali (PM.P07.015.005) (Modulo)

Autore CNR di

• JULIEN BLOINO (Persona)