Energy decompositions according to physical space partitioning schemes

Mostrar todas las versiones(3)

This work describes simple decompositions of the energy of molecular systems according to schemes that partition the three-dimensional space. The components of those decompositions depend on one and two atomic domains thus providing a meaningful chemical information about the nature of different bon...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Alcoba, D.R., Torre, A., Lain, L., Bochicchio, R.C.
Formato: Artículo publishedVersion
Lenguaje:Inglés
Publicado: 2005
Materias:
Chemical picture
Computational costs
Energy decomposition
Physical space partitioning schemes
Algorithms
Atoms
Chemical bonds
Computational methods
Costs
Decomposition
Energy management
Molecular dynamics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v122_n7_p_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paperaa:paper_00219606_v122_n7_p_Alcoba
record_format dspace
spelling paperaa:paper_00219606_v122_n7_p_Alcoba2023-06-12T16:43:11Z Energy decompositions according to physical space partitioning schemes J Chem Phys 2005;122(7) Alcoba, D.R. Torre, A. Lain, L. Bochicchio, R.C. Chemical picture Computational costs Energy decomposition Physical space partitioning schemes Algorithms Atoms Chemical bonds Computational methods Costs Decomposition Energy management Molecular dynamics This work describes simple decompositions of the energy of molecular systems according to schemes that partition the three-dimensional space. The components of those decompositions depend on one and two atomic domains thus providing a meaningful chemical information about the nature of different bondings among the atoms which compose the system. Our algorithms can be applied at any level of theory (correlated or uncorrelated wave functions). The results reported here, obtained at the Hartree-Fock level in selected molecules, show a good agreement with the chemical picture of molecules and require a low computational cost in comparison with other previously reported decompositions. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2005 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v122_n7_p_Alcoba
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language Inglés
orig_language_str_mv eng
topic Chemical picture
Computational costs
Energy decomposition
Physical space partitioning schemes
Algorithms
Atoms
Chemical bonds
Computational methods
Costs
Decomposition
Energy management
Molecular dynamics
spellingShingle Chemical picture
Computational costs
Energy decomposition
Physical space partitioning schemes
Algorithms
Atoms
Chemical bonds
Computational methods
Costs
Decomposition
Energy management
Molecular dynamics
Alcoba, D.R.
Torre, A.
Lain, L.
Bochicchio, R.C.
Energy decompositions according to physical space partitioning schemes
topic_facet Chemical picture
Computational costs
Energy decomposition
Physical space partitioning schemes
Algorithms
Atoms
Chemical bonds
Computational methods
Costs
Decomposition
Energy management
Molecular dynamics
description This work describes simple decompositions of the energy of molecular systems according to schemes that partition the three-dimensional space. The components of those decompositions depend on one and two atomic domains thus providing a meaningful chemical information about the nature of different bondings among the atoms which compose the system. Our algorithms can be applied at any level of theory (correlated or uncorrelated wave functions). The results reported here, obtained at the Hartree-Fock level in selected molecules, show a good agreement with the chemical picture of molecules and require a low computational cost in comparison with other previously reported decompositions.
format Artículo
Artículo
publishedVersion
author Alcoba, D.R.
Torre, A.
Lain, L.
Bochicchio, R.C.
author_facet Alcoba, D.R.
Torre, A.
Lain, L.
Bochicchio, R.C.
author_sort Alcoba, D.R.
title Energy decompositions according to physical space partitioning schemes
title_short Energy decompositions according to physical space partitioning schemes
title_full Energy decompositions according to physical space partitioning schemes
title_fullStr Energy decompositions according to physical space partitioning schemes
title_full_unstemmed Energy decompositions according to physical space partitioning schemes
title_sort energy decompositions according to physical space partitioning schemes
publishDate 2005
url http://hdl.handle.net/20.500.12110/paper_00219606_v122_n7_p_Alcoba
work_keys_str_mv AT alcobadr energydecompositionsaccordingtophysicalspacepartitioningschemes
AT torrea energydecompositionsaccordingtophysicalspacepartitioningschemes
AT lainl energydecompositionsaccordingtophysicalspacepartitioningschemes
AT bochicchiorc energydecompositionsaccordingtophysicalspacepartitioningschemes
_version_ 1769810271397740544

Ejemplares similares