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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Autores principales: Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C.
Formato: JOUR
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:http://hdl.handle.net/20.500.12110/paper_00092614_v407_n4-6_p379_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00092614_v407_n4-6_p379_Alcoba
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spelling todo:paper_00092614_v407_n4-6_p379_Alcoba2023-10-03T14:08:23Z Treatments of non-nuclear attractors within the theory of atoms in molecules Alcoba, D.R. Lain, L. Torre, A. Bochicchio, R.C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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
Alcoba, D.R.
Lain, L.
Torre, A.
Bochicchio, R.C.
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.
format JOUR
author Alcoba, D.R.
Lain, L.
Torre, A.
Bochicchio, R.C.
author_facet Alcoba, D.R.
Lain, L.
Torre, A.
Bochicchio, R.C.
author_sort Alcoba, D.R.
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
url http://hdl.handle.net/20.500.12110/paper_00092614_v407_n4-6_p379_Alcoba
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AT torrea treatmentsofnonnuclearattractorswithinthetheoryofatomsinmolecules
AT bochicchiorc treatmentsofnonnuclearattractorswithinthetheoryofatomsinmolecules
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