Dipolar correlations and the dielectric permittivity of water (Articolo in rivista)

Type
Label
  • Dipolar correlations and the dielectric permittivity of water (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Sharma, M; Resta, R; Car, R (2007)
    Dipolar correlations and the dielectric permittivity of water
    in Physical review letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Sharma, M; Resta, R; Car, R (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 98 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Princeton Univ, Dept Chem, Princeton, NJ 08544 USA; INFM DEMOCRITOS Natl Simulat Ctr, I-34014 Trieste, Italy; Univ Trieste, Dipartimento Fis Teor, I-34014 Trieste, Italy; Princeton Univ, Princeton Inst Sci & Technol Mat, Princeton, NJ 08544 USA (literal)
Titolo
  • Dipolar correlations and the dielectric permittivity of water (literal)
Abstract
  • The static dielectric properties of liquid and solid water are investigated within linear response theory in the context of ab initio molecular dynamics. Using maximally localized Wannier functions to treat the macroscopic polarization we formulate a first-principles, parameter-free, generalization of Kirkwood's phenomenological theory. Our calculated static permittivity is in good agreement with experiment. Two effects of the hydrogen bonds, i.e., a significant increase of the average local moment and a local alignment of the molecular dipoles, contribute in almost equal measure to the unusually large dielectric constant of water. (literal)
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