An orbital localization criterion based on the topological analysis of the electron localization function
This work proposes a new molecular orbital localization procedure. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three-dimensional physical space into basins with clear chemical meaning arising from the topological analysis of the electro...
Guardado en:
| Autores principales: | Oña, O.B., Alcoba, D.R., Tiznado, W., Torre, A., Lain, L. |
|---|---|
| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00207608_v113_n9_p1401_Ona |
| Aporte de: |
Ejemplares similares
-
An orbital localization criterion based on the topological analysis of the electron localization function
por: Oña, Ofelia Beatriz
Publicado: (2013) -
An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
por: Alcoba, D.R., et al. -
An orbital localization criterion based on the topological analysis of the electron localization function at correlated level
Publicado: (2018) -
Orbital localization criterion as a complementary tool in the bonding analysis by means of electron localization function: Study of the Si n (BH) 5-n 2- (n = 0-5) clusters
por: Oña, O.B., et al. -
Orbital localization criterion as a complementary tool in the bonding analysis by means of electron localization function: Study of the Si n (BH) 5-n 2- (n = 0-5) clusters
por: Oña, Ofelia Beatriz
Publicado: (2013)