Combining ab initio and statistical mechanics calculations we have determined the conformational distribution of gas-phase glycerol at different temperatures. The obtained results are consistent with infrared spectroscopy and electron diffraction measurements and are in excellent agreement with previous molecular dynamics simulation data.

Conformational distribution of gas-phase glycerol / Chelli, Riccardo; Gervasio, L. Francesco; Gellini, Cristina; Procacci, Piero; Cardini, Gianni; Schettino, Vincenzo. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - STAMPA. - 104:(2000), pp. 11220-11222. [10.1021/jp002677e]

Conformational distribution of gas-phase glycerol

CHELLI, RICCARDO;GELLINI, CRISTINA;PROCACCI, PIERO;CARDINI, GIANNI;SCHETTINO, VINCENZO
2000

Abstract

Combining ab initio and statistical mechanics calculations we have determined the conformational distribution of gas-phase glycerol at different temperatures. The obtained results are consistent with infrared spectroscopy and electron diffraction measurements and are in excellent agreement with previous molecular dynamics simulation data.
2000
104
11220
11222
Chelli, Riccardo; Gervasio, L. Francesco; Gellini, Cristina; Procacci, Piero; Cardini, Gianni; Schettino, Vincenzo
File in questo prodotto:
File Dimensione Formato  
glyc2.pdf

Accesso chiuso

Descrizione: Articolo principale
Tipologia: Pdf editoriale (Version of record)
Licenza: Tutti i diritti riservati
Dimensione 63.13 kB
Formato Adobe PDF
63.13 kB Adobe PDF   Richiedi una copia

I documenti in FLORE sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/252718
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 37
  • ???jsp.display-item.citation.isi??? 34
social impact