Finite-temperature effects on the stability and infrared spectra of HCl(H2O)(6) clusters (Articolo in rivista)

Type

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

Label

• Finite-temperature effects on the stability and infrared spectra of HCl(H2O)(6) clusters (Articolo in rivista) (literal)

Anno

• 2007-01-01T00:00:00+01:00 (literal)

Alternative label

• Ndongmouo, UFT; Lee, MS; Rousseau, R; Baletto, F; Scandolo, S (2007)
  Finite-temperature effects on the stability and infrared spectra of HCl(H2O)(6) clusters
  
  (literal)

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

• Ndongmouo, UFT; Lee, MS; Rousseau, R; Baletto, F; Scandolo, S (literal)

Pagina inizio

• 12810 (literal)

Pagina fine

• 12815 (literal)

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

• 111 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy; Univ Pune, Ctr Modeling & Simulat, Dept Phys, Pune 411007, Maharashtra, India; SISSA, I-34014 Trieste, Italy; MIT, DMSE, Cambridge, MA 02139 USA; INFM, CNR, Democritos Natl Simulat Ctr, Trieste, Italy (literal)

Titolo

• Finite-temperature effects on the stability and infrared spectra of HCl(H2O)(6) clusters (literal)

Abstract

• Theoretical studies of the interaction of HCl with small water clusters have so far neglected the effect of temperature, which ranges from a few tens of kelvin in cluster experiments, up to about 250 K in typical atmospheric conditions. We study the dynamical behavior of a selected set of HCl(H2O)(6) clusters, representative of undissociated and dissociated configurations, by means of DFT-based first principles molecular dynamics. We find that the thermodynamcal stability of different configurations can be affected by temperature. We also present the infrared spectra of dissociated and undissociated configurations at 200 K and discuss the origin of the spectral features. (literal)

Prodotto di

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

Autore CNR

• SANDRO SCANDOLO (Unità di personale esterno)

Insieme di parole chiave

• Parole chiave di "Finite-temperature effects on the stability and infrared spectra of HCl(H2O)(6) clusters" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• SANDRO SCANDOLO (Unità di personale esterno)

Prodotto

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

Insieme di parole chiave di

• Parole chiave di "Finite-temperature effects on the stability and infrared spectra of HCl(H2O)(6) clusters" (Insieme di parole chiave)