Non-Born?Oppenheimer nuclear and electronic densities for a three-particle Hooke?Coulomb model
- Authors
- Lude?a Abarca, Eduardo Vicente
- Format
- Article
- Status
- publishedVersion
- Description
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.
http://www.sciencedirect.com/science/article/pii/S2210271X13002296
- Publication Year
- 2013
- Language
- eng
- Topic
- NOM-BORN
OPPENHEIMER
NUCLEAR
ELECTRONICA
- Repository
- Repositorio SENESCYT
- Rights
- openAccess
- License
- closedAccess