Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case (Articolo in rivista)

Type

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

Label

• Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

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

• 10.1016/j.molstruc.2011.10.012 (literal)

Alternative label

• Biczysko, Malgorzata; Bloino, Julien; Carnimeo, Ivan; Panek, Pawel; Barone, Vincenzo (2012)
  Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case
  in Journal of molecular structure (Print)
  (literal)

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

• Biczysko, Malgorzata; Bloino, Julien; Carnimeo, Ivan; Panek, Pawel; Barone, Vincenzo (literal)

Pagina inizio

• 74 (literal)

Pagina fine

• 82 (literal)

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

• 1009 (literal)

Rivista

• Journal of molecular structure (Rivista)

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

• 9 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• Center for Nanotechnology Innovation @NEST, Istituto Italiano di Tecnologia, Piazza San Silvestro 12, 56127 Pisa (Italy); Scuola Normale Superiore and INSTM M3-Village, Piazza dei Cavalieri 7, 56126 Pisa (Italy); Faculty of Chemistry, University of Wroc?aw, F. Joliot-Curie 14, 50-383 Wroc?aw (Poland) (literal)

Titolo

• Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case (literal)

Abstract

• Perturbative anharmonic computations have been used to simulate the IR spectrum of glycine, taking into account its three most stable conformers. The theoretical results have been directly compared with their experimental counterparts, showing good agreement between the latter and the spectra obtained after proper averaging of the contributions from the three most stable glycine conformers. The results show that direct simulation of the overall vibrational spectrum within a second-order perturbative treatment is feasible and leads to a better understanding of experimental data. Additionally, it has been shown that accurate results can be obtained even when several molecular species need to be considered simultaneously. The computations performed at the B3LYP/aug-N07D level have shown their reliability in the prediction of both vibrational energy levels and IR intensities beyond the harmonic approximation. This kind of computations represents an important tool for the analysis of vibrational spectra for complex medium-to-large molecular systems. (literal)

Prodotto di

• Costruzione di banche dati di modelling predittivo per sistemi e processi di interesse nei Beni Culturali (PM.P07.015.005) (Modulo)
• Istituto di chimica dei composti organo metallici (ICCOM) (Istituto)

Autore CNR

• JULIEN BLOINO (Unità di personale interno)

Insieme di parole chiave

• Keywords of "Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di chimica dei composti organo metallici (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 (Unità di personale interno)

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

• Journal of molecular structure (Rivista)

Insieme di parole chiave di

• Keywords of "Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case" (Insieme di parole chiave)