Inelastic neutron scattering and DFT study of potassium hydrogen phthalate (Articolo in rivista)

Type
Label
  • Inelastic neutron scattering and DFT study of potassium hydrogen phthalate (Articolo in rivista) (literal)
Anno
  • 2010-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.molstruc.2009.12.044 (literal)
Alternative label
  • Mariana Derzsi (a,b); Daniele Colognesi (c) (2010)
    Inelastic neutron scattering and DFT study of potassium hydrogen phthalate
    in Journal of molecular structure (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Mariana Derzsi (a,b); Daniele Colognesi (c) (literal)
Pagina inizio
  • 89 (literal)
Pagina fine
  • 93 (literal)
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  • http://www.sciencedirect.com/science/article/pii/S0022286009008321 (literal)
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  • 967 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
  • fasc.(1-3). Elsevier. (literal)
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  • 1-3 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • (a) Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-845 36 Bratislava, Slovak Republic (b) Interdisciplinary Centre for Mathematical and Computational Modeling, The University of Warsaw, Z.wirki i Wigury 93, 02-089 Warsaw, Poland (c) Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, via Madonna del Piano 10, 50019 Sesto Fiorentino (FI), Italy (literal)
Titolo
  • Inelastic neutron scattering and DFT study of potassium hydrogen phthalate (literal)
Abstract
  • Inelastic neutron scattering and solid state quantum chemistry calculations are applied to investigate the lattice vibrations in crystalline potassium hydrogen phthalate containing very short intermolecular O-H...O hydrogen bond (2.529 A). The inelastic neutron scattering spectrum is interpreted in the energy range 30-3500 cm-1 using the density function theory approach within the harmonic approximation. The one-dimensional potential of the proton moving along the short O-H...O bond is mapped and a considerable contribution of anharmonicity (about 24%) to the antisymmetric OHO stretching vibration is calculated. (literal)
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