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Non-Born-Oppenheimer nuclear and electronic densities for a three-particle Hooke-Coulomb model Artículos académico

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Resumen

  • Non-Born-Oppenheimer, nBO, one-particle nuclear and electron densities for a Hooke-Coulomb model of a three-body system are presented. These densities are obtained using exact closed-form analytic solutions to this problem as well as variational solutions. Moreover, the densities are calculated using different reference points, such as the global center of mass [. cm], the geometric centers between both identical [. gc12] and non-identical particles [. cm13], and the location of the non-identical particle [. p3]. It is shown that the topology of these nBO densities depends upon the choice of the reference points. This result is in turn used to argue that in a nBO regime the topological properties of the one-particle density cannot be univocally correlated with molecular structure, in the way it is done for the Born-Oppenheimer approximation.

Área temática

  • Fin de la pobreza

autores

  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    A. S. Urbina
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    C. G. Rodríguez
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    D. Cazar
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    E. V. Ludeña
  • http://research-hub.urosario.edu.co/ontology/vlocal#ExcludedPerson
    F. J. Torres

Publicado en

  • Computational and Theoretical Chemistry Revistas

fecha de publicación

  • agosto 5, 2013

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Identificador de objeto digital (DOI)

  • https://doi.org/10.1016/j.comptc.2013.05.033

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