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

C. G. Rodríguez, A. S. Urbina, F. J. Torres, D. Cazar, E. V. Ludeña

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Abstract

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.

Original languageEnglish (US)
Pages (from-to)26-34
Number of pages9
JournalComputational and Theoretical Chemistry
Volume1018
DOIs
StatePublished - Aug 5 2013
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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