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...
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2013
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| 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 |
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paper:paper_00207608_v113_n9_p1401_Ona2023-06-08T14:41:34Z An orbital localization criterion based on the topological analysis of the electron localization function Oña, Ofelia Beatriz electron localization function localized molecular orbital Electron localization function Localization algorithm Localization index Localization procedure Localized molecular orbitals Molecular systems Orbitals Topological analysis Chemical analysis Molecular orbitals Topology 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 electron localization function. The procedure is computationally inexpensive, provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and basin occupancies, and preserves the σ/π-separability in planar N-electron systems. The localization algorithm is tested on selected molecular systems. © 2012 Wiley Periodicals, Inc. Fil:Oña, O.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2013 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 |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
electron localization function localized molecular orbital Electron localization function Localization algorithm Localization index Localization procedure Localized molecular orbitals Molecular systems Orbitals Topological analysis Chemical analysis Molecular orbitals Topology |
| spellingShingle |
electron localization function localized molecular orbital Electron localization function Localization algorithm Localization index Localization procedure Localized molecular orbitals Molecular systems Orbitals Topological analysis Chemical analysis Molecular orbitals Topology Oña, Ofelia Beatriz An orbital localization criterion based on the topological analysis of the electron localization function |
| topic_facet |
electron localization function localized molecular orbital Electron localization function Localization algorithm Localization index Localization procedure Localized molecular orbitals Molecular systems Orbitals Topological analysis Chemical analysis Molecular orbitals Topology |
| description |
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 electron localization function. The procedure is computationally inexpensive, provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and basin occupancies, and preserves the σ/π-separability in planar N-electron systems. The localization algorithm is tested on selected molecular systems. © 2012 Wiley Periodicals, Inc. |
| author |
Oña, Ofelia Beatriz |
| author_facet |
Oña, Ofelia Beatriz |
| author_sort |
Oña, Ofelia Beatriz |
| title |
An orbital localization criterion based on the topological analysis of the electron localization function |
| title_short |
An orbital localization criterion based on the topological analysis of the electron localization function |
| title_full |
An orbital localization criterion based on the topological analysis of the electron localization function |
| title_fullStr |
An orbital localization criterion based on the topological analysis of the electron localization function |
| title_full_unstemmed |
An orbital localization criterion based on the topological analysis of the electron localization function |
| title_sort |
orbital localization criterion based on the topological analysis of the electron localization function |
| publishDate |
2013 |
| url |
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 |
| work_keys_str_mv |
AT onaofeliabeatriz anorbitallocalizationcriterionbasedonthetopologicalanalysisoftheelectronlocalizationfunction AT onaofeliabeatriz orbitallocalizationcriterionbasedonthetopologicalanalysisoftheelectronlocalizationfunction |
| _version_ |
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