Resumen
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.
Idioma original | Inglés estadounidense |
---|---|
Páginas (desde-hasta) | 26-34 |
Número de páginas | 9 |
Publicación | Computational and Theoretical Chemistry |
Volumen | 1018 |
DOI | |
Estado | Publicada - ago. 5 2013 |
Publicado de forma externa | Sí |
Áreas temáticas de ASJC Scopus
- Bioquímica
- Física de la materia condensada
- Química física y teórica