Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions

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This work describes the partitioning of the electronic energy in systems in which the atoms in molecules theory predicts the existence of non-nuclear attractors. The procedure is based on our previous proposals within studies of topological population analysis [D.R. Alcoba, L. Lain, A. Torre, R.C. B...

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Autor principal: Bochicchio, Roberto Carlos
Publicado: 2006
Materias:
Acetylene
Decomposition
Electron energy levels
Numerical analysis
Topology
Dilithium molecules
Electronic energy
Energy decompositions
Topological population
Molecular dynamics
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v426_n4-6_p426_Alcoba
http://hdl.handle.net/20.500.12110/paper_00092614_v426_n4-6_p426_Alcoba
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_00092614_v426_n4-6_p426_Alcoba2023-06-08T14:33:48Z Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions Bochicchio, Roberto Carlos Acetylene Decomposition Electron energy levels Numerical analysis Topology Dilithium molecules Electronic energy Energy decompositions Topological population Molecular dynamics This work describes the partitioning of the electronic energy in systems in which the atoms in molecules theory predicts the existence of non-nuclear attractors. The procedure is based on our previous proposals within studies of topological population analysis [D.R. Alcoba, L. Lain, A. Torre, R.C. Bochicchio, Chem. Phys. Lett. 407 (2005) 379]. Numerical determinations in the acetylene and dilithium molecules are reported and compared with those arising from other approaches. © 2006 Elsevier B.V. All rights reserved. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2006 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v426_n4-6_p426_Alcoba http://hdl.handle.net/20.500.12110/paper_00092614_v426_n4-6_p426_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
Decomposition
Electron energy levels
Numerical analysis
Topology
Dilithium molecules
Electronic energy
Energy decompositions
Topological population
Molecular dynamics
spellingShingle Acetylene
Decomposition
Electron energy levels
Numerical analysis
Topology
Dilithium molecules
Electronic energy
Energy decompositions
Topological population
Molecular dynamics
Bochicchio, Roberto Carlos
Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions
topic_facet Acetylene
Decomposition
Electron energy levels
Numerical analysis
Topology
Dilithium molecules
Electronic energy
Energy decompositions
Topological population
Molecular dynamics
description This work describes the partitioning of the electronic energy in systems in which the atoms in molecules theory predicts the existence of non-nuclear attractors. The procedure is based on our previous proposals within studies of topological population analysis [D.R. Alcoba, L. Lain, A. Torre, R.C. Bochicchio, Chem. Phys. Lett. 407 (2005) 379]. Numerical determinations in the acetylene and dilithium molecules are reported and compared with those arising from other approaches. © 2006 Elsevier B.V. All rights reserved.
author Bochicchio, Roberto Carlos
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
title Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions
title_short Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions
title_full Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions
title_fullStr Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions
title_full_unstemmed Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions
title_sort treatment of non-nuclear attractors within the theory of atoms in molecules ii: energy decompositions
publishDate 2006
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v426_n4-6_p426_Alcoba
http://hdl.handle.net/20.500.12110/paper_00092614_v426_n4-6_p426_Alcoba
work_keys_str_mv AT bochicchiorobertocarlos treatmentofnonnuclearattractorswithinthetheoryofatomsinmoleculesiienergydecompositions
_version_ 1768546658103066624

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