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

Authors

  • Marcos Becerra,

    1. Departamento de Física, Escuela Politécnica Nacional, EPN, Quito, Ecuador
    2. Grupo Ecuatoriano para el Estudio Experimental y Teórico de Nanosistemas—GETNano—Universidad San Francisco de Quito, Edificio Newton, Oficina N104E, Quito, Ecuador
    Current affiliation:
    1. Química, IVIC, Apdo. 21827, Caracas 1020-A, Venezuela
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  • Víctor Posligua,

    1. Grupo Ecuatoriano para el Estudio Experimental y Teórico de Nanosistemas—GETNano—Universidad San Francisco de Quito, Edificio Newton, Oficina N104E, Quito, Ecuador
    2. Grupo de Química Computacional y Teórica (QCT-USFQ), Universidad San Francisco de Quito, USFQ, Diego de Robles y Vía Interoceíanica C.P. 17-1200-841, Quito, Ecuador
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  • Eduardo V. Ludeña

    Corresponding author
    1. Grupo Ecuatoriano para el Estudio Experimental y Teórico de Nanosistemas—GETNano—Universidad San Francisco de Quito, Edificio Newton, Oficina N104E, Quito, Ecuador
    2. Prometheus Program, Senescyt, GETNano, Quito, Ecuador
    • Departamento de Física, Escuela Politécnica Nacional, EPN, Quito, Ecuador
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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. © 2012 Wiley Periodicals, Inc.

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