Treatments of non-nuclear attractors within the theory of atoms in molecules

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This Letter describes simple procedures to deal with non-nuclear attractors which are found in some results arising from topological population analyses of the molecular electron density. The proposed treatments have been applied to determine atomic electron populations and bond orders in the acetyl...

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Autor principal: Bochicchio, Roberto Carlos
Publicado: 2005
Materias:
Acetylene
Atoms
Carrier concentration
Chemical bonds
Lithium
Matrix algebra
Bond orders
Dilithium molecules
Non-nuclear attractors
Quantum chemical calculations
Quantum theory
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v407_n4-6_p379_Alcoba
http://hdl.handle.net/20.500.12110/paper_00092614_v407_n4-6_p379_Alcoba
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00092614_v407_n4-6_p379_Alcoba
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spelling paper:paper_00092614_v407_n4-6_p379_Alcoba2023-06-08T14:33:47Z Treatments of non-nuclear attractors within the theory of atoms in molecules Bochicchio, Roberto Carlos Acetylene Atoms Carrier concentration Chemical bonds Lithium Matrix algebra Bond orders Dilithium molecules Non-nuclear attractors Quantum chemical calculations Quantum theory This Letter describes simple procedures to deal with non-nuclear attractors which are found in some results arising from topological population analyses of the molecular electron density. The proposed treatments have been applied to determine atomic electron populations and bond orders in the acetylene and dilithium molecules, achieving satisfactory chemical results. A detailed discussion of our proposals is reported. © 2005 Elsevier B.V. All rights reserved. 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_00092614_v407_n4-6_p379_Alcoba http://hdl.handle.net/20.500.12110/paper_00092614_v407_n4-6_p379_Alcoba
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Acetylene
Atoms
Carrier concentration
Chemical bonds
Lithium
Matrix algebra
Bond orders
Dilithium molecules
Non-nuclear attractors
Quantum chemical calculations
Quantum theory
spellingShingle Acetylene
Atoms
Carrier concentration
Chemical bonds
Lithium
Matrix algebra
Bond orders
Dilithium molecules
Non-nuclear attractors
Quantum chemical calculations
Quantum theory
Bochicchio, Roberto Carlos
Treatments of non-nuclear attractors within the theory of atoms in molecules
topic_facet Acetylene
Atoms
Carrier concentration
Chemical bonds
Lithium
Matrix algebra
Bond orders
Dilithium molecules
Non-nuclear attractors
Quantum chemical calculations
Quantum theory
description This Letter describes simple procedures to deal with non-nuclear attractors which are found in some results arising from topological population analyses of the molecular electron density. The proposed treatments have been applied to determine atomic electron populations and bond orders in the acetylene and dilithium molecules, achieving satisfactory chemical results. A detailed discussion of our proposals is reported. © 2005 Elsevier B.V. All rights reserved.
author Bochicchio, Roberto Carlos
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
title Treatments of non-nuclear attractors within the theory of atoms in molecules
title_short Treatments of non-nuclear attractors within the theory of atoms in molecules
title_full Treatments of non-nuclear attractors within the theory of atoms in molecules
title_fullStr Treatments of non-nuclear attractors within the theory of atoms in molecules
title_full_unstemmed Treatments of non-nuclear attractors within the theory of atoms in molecules
title_sort treatments of non-nuclear attractors within the theory of atoms in molecules
publishDate 2005
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v407_n4-6_p379_Alcoba
http://hdl.handle.net/20.500.12110/paper_00092614_v407_n4-6_p379_Alcoba
work_keys_str_mv AT bochicchiorobertocarlos treatmentsofnonnuclearattractorswithinthetheoryofatomsinmolecules
_version_ 1768545954779103232

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