Resumen
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.
| Idioma original | Inglés |
|---|---|
| Páginas (desde-hasta) | 1584-1590 |
| Número de páginas | 7 |
| Publicación | International Journal of Quantum Chemistry |
| Volumen | 113 |
| N.º | 10 |
| DOI | |
| Estado | Publicada - 15 may. 2013 |
Huella
Profundice en los temas de investigación de 'Non-born-oppenheimer nuclear and electronic densities for a hooke-coulomb model for a four-particle system'. En conjunto forman una huella única.Citar esto
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