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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Autores principales: Alcoba, D.R., Lain, L., Torre, A., Bochicchio, R.C.
Formato: JOUR
Materias:
Acetylene
Decomposition
Electron energy levels
Numerical analysis
Topology
Dilithium molecules
Electronic energy
Energy decompositions
Topological population
Molecular dynamics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v426_n4-6_p426_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00092614_v426_n4-6_p426_Alcoba
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spelling todo:paper_00092614_v426_n4-6_p426_Alcoba2023-10-03T14:08:24Z Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions Alcoba, D.R. Lain, L. Torre, A. Bochicchio, R.C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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
Alcoba, D.R.
Lain, L.
Torre, A.
Bochicchio, R.C.
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.
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 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
url http://hdl.handle.net/20.500.12110/paper_00092614_v426_n4-6_p426_Alcoba
work_keys_str_mv AT alcobadr treatmentofnonnuclearattractorswithinthetheoryofatomsinmoleculesiienergydecompositions
AT lainl treatmentofnonnuclearattractorswithinthetheoryofatomsinmoleculesiienergydecompositions
AT torrea treatmentofnonnuclearattractorswithinthetheoryofatomsinmoleculesiienergydecompositions
AT bochicchiorc treatmentofnonnuclearattractorswithinthetheoryofatomsinmoleculesiienergydecompositions
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