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Non-born-oppenheimer nuclear and electronic densities for a hooke-coulomb model for a four-particle system

  • Marcos Becerra*
  • , Víctor Posligua
  • , Eduardo V. Ludeña
  • *Corresponding author for this work
  • Escuela Politecnica Nacional
  • Universidad San Francisco de Quito
  • Prometheus Program

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

Based on the exact solutions for a non-Born-Oppenheimer (nBO) Hooke-Coulomb model for a four-particle system (J. Chem. Phys. 2005, 123, 024102), we present here nBO nuclear and electron one-particle densities for this system. We examine the effect on the topology of the one-particle densities that arises from the selection of different reference points for the densities. In addition, we analyze the behavior of these densities as a function of the mass ratio between light and heavy particles. We conclude from these results that molecular structure is not univocally related to the topology of the one-particle densities in a nBO regime.

Original languageEnglish
Pages (from-to)1584-1590
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume113
Issue number10
DOIs
StatePublished - 15 May 2013

Keywords

  • molecular structure
  • non-Born-Oppenheimer
  • one-particle density

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