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:
| Autor principal: | Oña, Ofelia Beatriz |
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| Publicado: |
2013
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| Materias: | |
| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v113_n9_p1401_Ona http://hdl.handle.net/20.500.12110/paper_00207608_v113_n9_p1401_Ona |
| Aporte de: |
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