Role of dipolar correlations in the infrared spectra of water and ice (Articolo in rivista)

Type

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

Label

• Role of dipolar correlations in the infrared spectra of water and ice (Articolo in rivista) (literal)

Anno

• 2008-01-01T00:00:00+01:00 (literal)

Alternative label

• Chen, W; Sharma, M; Resta, R; Galli, G; Car, R (2008)
  Role of dipolar correlations in the infrared spectra of water and ice
  
  (literal)

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

• Chen, W; Sharma, M; Resta, R; Galli, G; Car, R (literal)

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

• 77 (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• \"[Chen, Wei; Car, Roberto] Princeton Univ, Dept Phys, Princeton, NJ 08544 USA; [Sharma, Manu; Galli, Giulia] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA; [Resta, Raffaele] INFM DEMOCRITOS Natl Simulat Ctr, I-34014 Trieste, Italy; [Resta, Raffaele] Univ Trieste, Dipartimento Fis Teor, I-34014 Trieste, Italy; [Car, Roberto] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA; [Car, Roberto] Princeton Univ, Princeton Inst Sci & Technol Mat, Princeton, NJ 08544 USA (literal)

Titolo

• Role of dipolar correlations in the infrared spectra of water and ice (literal)

Abstract

• We report simulated infrared (IR) spectra of deuterated water and ice using Car-Parrinello molecular dynamics with maximally localized Wannier functions. Experimental features are accurately reproduced within the harmonic approximation. By decomposing the line shapes in terms of intramolecular and intermolecular dipole correlation functions, we find that short-range intermolecular dynamic charge fluctuations associated to hydrogen bonds are prominent over the entire spectral range. Our analysis reveals the origin of several spectral features and identifies network bending modes in the far IR range. (literal)

Prodotto di

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

Autore CNR

• RAFFAELE RESTA (Persona)

Insieme di parole chiave

• Parole chiave di "Role of dipolar correlations in the infrared spectra of water and ice" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• RAFFAELE RESTA (Persona)

Prodotto

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

Insieme di parole chiave di

• Parole chiave di "Role of dipolar correlations in the infrared spectra of water and ice" (Insieme di parole chiave)