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A fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H-H separations

Labet, Vanessa ; Hoffmann, Roald ; Ashcroft, N. W.

J. Chem. Phys, 2012-02, Vol.136 (7), p.074502-074502-10 [Periódico revisado por pares]

United States: American Institute of Physics

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  • Título:
    A fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H-H separations
  • Autor: Labet, Vanessa ; Hoffmann, Roald ; Ashcroft, N. W.
  • Assuntos: catalysis (heterogeneous), solar (photovoltaic), phonons, thermoelectric, energy storage (including batteries and capacitors), hydrogen and fuel cells, superconductivity, charge transport, mesostructured materials, materials and chemistry by design, synthesis (novel materials) ; Chemical Sciences ; or physical chemistry ; Theoretical and
  • É parte de: J. Chem. Phys, 2012-02, Vol.136 (7), p.074502-074502-10
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
    USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
    SC0001057
  • Descrição: In order to explain the intricate dance of intramolecular (intra-proton-pair) H-H separations observed in a numerical laboratory of calculationally preferred static hydrogen structures under pressure, we examine two effects through discrete molecular models. The first effect, we call it physical, is of simple confinement. We review a salient model already in the literature, that of LeSar and Herschbach, of a hydrogen molecule in a spheroidal cavity. As a complement, we also study a hydrogen molecule confined along a line between two helium atoms. As the size of the cavity/confining distance decreases (a surrogate for increasing pressure), in both models the equilibrium proton separation decreases and the force constant of the stretching vibration increases. The second effect, which is an orbital or chemical factor, emerges from the electronic structure of the known molecular transition metal complexes of dihydrogen. In these the H-H bond is significantly elongated (and the vibron much decreased in frequency) as a result of depopulation of the σ g bonding molecular orbital of H 2 , and population of the antibonding σ u * MO. The general phenomenon, long known in chemistry, is analyzed through a specific molecular model of three hydrogen molecules interacting in a ring, a motif found in some candidate structures for dense hydrogen.
  • Editor: United States: American Institute of Physics
  • Idioma: Inglês
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