Electron-density topology in molecular systems: Paired and unpaired densities

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This work studies the partitioning of the electron density into two contributions which are interpreted as the paired and the effectively unpaired electron densities. The topological features of each density field as well as of the total density are described localizing the corresponding critical po...

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Autores principales: Lobayan, R.M., Bochicchio, R.C., Lain, L., Torre, A.
Formato: JOUR
Materias:
Electron-density topology
Molecular systems
Population analysis
Unpaired densities
Carrier concentration
Chemical bonds
Integration
Molecules
Population statistics
Topology
Molecular dynamics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v123_n14_p_Lobayan
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00219606_v123_n14_p_Lobayan
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spelling todo:paper_00219606_v123_n14_p_Lobayan2023-10-03T14:24:08Z Electron-density topology in molecular systems: Paired and unpaired densities Lobayan, R.M. Bochicchio, R.C. Lain, L. Torre, A. Electron-density topology Molecular systems Population analysis Unpaired densities Carrier concentration Chemical bonds Integration Molecules Population statistics Topology Molecular dynamics This work studies the partitioning of the electron density into two contributions which are interpreted as the paired and the effectively unpaired electron densities. The topological features of each density field as well as of the total density are described localizing the corresponding critical points in simple selected molecules (local formalism). The results show that unpaired electron-density concentrations occur out of the topological bonding regions whereas the paired electron densities present accumulations inside those regions. A comparison of these results with those arising from population analysis techniques (nonlocal or integrated formalisms) is reported. © 2005 American Institute of Physics. Fil:Bochicchio, R.C. 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_00219606_v123_n14_p_Lobayan
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-density topology
Molecular systems
Population analysis
Unpaired densities
Carrier concentration
Chemical bonds
Integration
Molecules
Population statistics
Topology
Molecular dynamics
spellingShingle Electron-density topology
Molecular systems
Population analysis
Unpaired densities
Carrier concentration
Chemical bonds
Integration
Molecules
Population statistics
Topology
Molecular dynamics
Lobayan, R.M.
Bochicchio, R.C.
Lain, L.
Torre, A.
Electron-density topology in molecular systems: Paired and unpaired densities
topic_facet Electron-density topology
Molecular systems
Population analysis
Unpaired densities
Carrier concentration
Chemical bonds
Integration
Molecules
Population statistics
Topology
Molecular dynamics
description This work studies the partitioning of the electron density into two contributions which are interpreted as the paired and the effectively unpaired electron densities. The topological features of each density field as well as of the total density are described localizing the corresponding critical points in simple selected molecules (local formalism). The results show that unpaired electron-density concentrations occur out of the topological bonding regions whereas the paired electron densities present accumulations inside those regions. A comparison of these results with those arising from population analysis techniques (nonlocal or integrated formalisms) is reported. © 2005 American Institute of Physics.
format JOUR
author Lobayan, R.M.
Bochicchio, R.C.
Lain, L.
Torre, A.
author_facet Lobayan, R.M.
Bochicchio, R.C.
Lain, L.
Torre, A.
author_sort Lobayan, R.M.
title Electron-density topology in molecular systems: Paired and unpaired densities
title_short Electron-density topology in molecular systems: Paired and unpaired densities
title_full Electron-density topology in molecular systems: Paired and unpaired densities
title_fullStr Electron-density topology in molecular systems: Paired and unpaired densities
title_full_unstemmed Electron-density topology in molecular systems: Paired and unpaired densities
title_sort electron-density topology in molecular systems: paired and unpaired densities
url http://hdl.handle.net/20.500.12110/paper_00219606_v123_n14_p_Lobayan
work_keys_str_mv AT lobayanrm electrondensitytopologyinmolecularsystemspairedandunpaireddensities
AT bochicchiorc electrondensitytopologyinmolecularsystemspairedandunpaireddensities
AT lainl electrondensitytopologyinmolecularsystemspairedandunpaireddensities
AT torrea electrondensitytopologyinmolecularsystemspairedandunpaireddensities
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