Non‐born–oppenheimer nuclear and electronic densities for a hooke‐coulomb model for a four‐particle system |
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Authors: | Marcos Becerra Víctor Posligua Eduardo V. Ludeña |
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Affiliation: | 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;3. 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;4. Prometheus Program, Senescyt, GETNano, 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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Keywords: | one‐particle density molecular structure non‐Born– Oppenheimer |
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