Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions

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This work carries out the study of the Laplacian field function of the electron density L(r) = -∇ 2 ρ(r) splitted in two contributions ρ(r) = ρ (p) (r) + ρ (u) (r), which correspond to the effectively paired and effectively unpaired electron densities, respectively. The visualization of the concentr...

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Detalles Bibliográficos
Autor principal: Bochicchio, Roberto Carlos
Publicado: 2007
Materias:
Chemical bonds
Electric field effects
Electrons
Function evaluation
Electron density fields
Laplacian field
Carrier concentration
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v111_n16_p3166_Lobayan
http://hdl.handle.net/20.500.12110/paper_10895639_v111_n16_p3166_Lobayan
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_10895639_v111_n16_p3166_Lobayan
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spelling paper:paper_10895639_v111_n16_p3166_Lobayan2023-06-08T16:06:22Z Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions Bochicchio, Roberto Carlos Chemical bonds Electric field effects Electrons Function evaluation Electron density fields Laplacian field Carrier concentration This work carries out the study of the Laplacian field function of the electron density L(r) = -∇ 2 ρ(r) splitted in two contributions ρ(r) = ρ (p) (r) + ρ (u) (r), which correspond to the effectively paired and effectively unpaired electron densities, respectively. The visualization of the concentration and depletion of these fields and their spatial localization show no contribution of the effectively unpaired electrons to the conventional bonding among two centers, but the field -∇ 2 ρ (u) (r) provides an interesting structure. We also study the reliability of the information contained in the partitioning of this electron density field function for describing nonclassical bondings as the three-center two-electron ones. © 2007 American Chemical Society. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2007 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v111_n16_p3166_Lobayan http://hdl.handle.net/20.500.12110/paper_10895639_v111_n16_p3166_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 Chemical bonds
Electric field effects
Electrons
Function evaluation
Electron density fields
Laplacian field
Carrier concentration
spellingShingle Chemical bonds
Electric field effects
Electrons
Function evaluation
Electron density fields
Laplacian field
Carrier concentration
Bochicchio, Roberto Carlos
Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
topic_facet Chemical bonds
Electric field effects
Electrons
Function evaluation
Electron density fields
Laplacian field
Carrier concentration
description This work carries out the study of the Laplacian field function of the electron density L(r) = -∇ 2 ρ(r) splitted in two contributions ρ(r) = ρ (p) (r) + ρ (u) (r), which correspond to the effectively paired and effectively unpaired electron densities, respectively. The visualization of the concentration and depletion of these fields and their spatial localization show no contribution of the effectively unpaired electrons to the conventional bonding among two centers, but the field -∇ 2 ρ (u) (r) provides an interesting structure. We also study the reliability of the information contained in the partitioning of this electron density field function for describing nonclassical bondings as the three-center two-electron ones. © 2007 American Chemical Society.
author Bochicchio, Roberto Carlos
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
title Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
title_short Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
title_full Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
title_fullStr Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
title_full_unstemmed Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
title_sort laplacian field of the effectively unpaired electron density: determination of many-body effects on electron distributions
publishDate 2007
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v111_n16_p3166_Lobayan
http://hdl.handle.net/20.500.12110/paper_10895639_v111_n16_p3166_Lobayan
work_keys_str_mv AT bochicchiorobertocarlos laplacianfieldoftheeffectivelyunpairedelectrondensitydeterminationofmanybodyeffectsonelectrondistributions
_version_ 1768545940236402688

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