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: Artículo publishedVersion
Lenguaje:Inglés
Publicado: 2005
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
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spelling paperaa:paper_00219606_v123_n14_p_Lobayan2023-06-12T16:43:13Z Electron-density topology in molecular systems: Paired and unpaired densities J Chem Phys 2005;123(14) 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. 2005 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng 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)
language Inglés
orig_language_str_mv eng
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 Artículo
Artículo
publishedVersion
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
publishDate 2005
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
_version_ 1769810216375812096

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