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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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00207608_v113_n9_p1401_Ona |
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todo:paper_00207608_v113_n9_p1401_Ona2023-10-03T14:18:43Z An orbital localization criterion based on the topological analysis of the electron localization function Oña, O.B. Alcoba, D.R. Tiznado, W. Torre, A. Lain, L. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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, O.B. Alcoba, D.R. Tiznado, W. Torre, A. Lain, L. 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. |
| format |
JOUR |
| author |
Oña, O.B. Alcoba, D.R. Tiznado, W. Torre, A. Lain, L. |
| author_facet |
Oña, O.B. Alcoba, D.R. Tiznado, W. Torre, A. Lain, L. |
| author_sort |
Oña, O.B. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_00207608_v113_n9_p1401_Ona |
| work_keys_str_mv |
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| _version_ |
1807324170839654400 |