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

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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Autor principal: Bochicchio, Roberto Carlos
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:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v123_n14_p_Lobayan
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 paper:paper_00219606_v123_n14_p_Lobayan
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spelling paper:paper_00219606_v123_n14_p_Lobayan2023-06-08T14:44:09Z Electron-density topology in molecular systems: Paired and unpaired densities Bochicchio, Roberto Carlos 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 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v123_n14_p_Lobayan 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
Bochicchio, Roberto Carlos
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.
author Bochicchio, Roberto Carlos
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
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 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v123_n14_p_Lobayan
http://hdl.handle.net/20.500.12110/paper_00219606_v123_n14_p_Lobayan
work_keys_str_mv AT bochicchiorobertocarlos electrondensitytopologyinmolecularsystemspairedandunpaireddensities
_version_ 1768544069330403328

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