Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant
This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba, J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical arguments, the appropriate managemen...
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2007
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v127_n10_p_Alcoba https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v127_n10_p_Alcoba_oai |
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I28-R145-paper_00219606_v127_n10_p_Alcoba_oai2024-08-16 Alcoba, D.R. Torre, A. Lain, L. Bochicchio, R.C. 2007 This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba, J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical arguments, the appropriate management of the density cumulant arising from the second-order reduced density matrix at correlated level, whose contributions can be assigned to one-center or to two-center terms in the energy partitioning. Our treatments are applied within two physical space partitioning schemes: the Bader partitioning into atomic basins and the fuzzy atom procedure. The results obtained in selected molecules are analyzed and discussed in detail. © 2007 American Institute of Physics. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v127_n10_p_Alcoba info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2007;127(10) Functions Fuzzy rules Correlated state functions Energy decompositions Molecular systems Reduced density matrix Space partitioning Molecular physics Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v127_n10_p_Alcoba_oai |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-145 |
| collection |
Repositorio Digital de la Universidad de Buenos Aires (UBA) |
| topic |
Functions Fuzzy rules Correlated state functions Energy decompositions Molecular systems Reduced density matrix Space partitioning Molecular physics |
| spellingShingle |
Functions Fuzzy rules Correlated state functions Energy decompositions Molecular systems Reduced density matrix Space partitioning Molecular physics Alcoba, D.R. Torre, A. Lain, L. Bochicchio, R.C. Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant |
| topic_facet |
Functions Fuzzy rules Correlated state functions Energy decompositions Molecular systems Reduced density matrix Space partitioning Molecular physics |
| description |
This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba, J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical arguments, the appropriate management of the density cumulant arising from the second-order reduced density matrix at correlated level, whose contributions can be assigned to one-center or to two-center terms in the energy partitioning. Our treatments are applied within two physical space partitioning schemes: the Bader partitioning into atomic basins and the fuzzy atom procedure. The results obtained in selected molecules are analyzed and discussed in detail. © 2007 American Institute of Physics. |
| 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: Treatments of the density cumulant |
| title_short |
Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant |
| title_full |
Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant |
| title_fullStr |
Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant |
| title_full_unstemmed |
Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant |
| title_sort |
energy decompositions according to physical space partitioning schemes: treatments of the density cumulant |
| publishDate |
2007 |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v127_n10_p_Alcoba https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v127_n10_p_Alcoba_oai |
| work_keys_str_mv |
AT alcobadr energydecompositionsaccordingtophysicalspacepartitioningschemestreatmentsofthedensitycumulant AT torrea energydecompositionsaccordingtophysicalspacepartitioningschemestreatmentsofthedensitycumulant AT lainl energydecompositionsaccordingtophysicalspacepartitioningschemestreatmentsofthedensitycumulant AT bochicchiorc energydecompositionsaccordingtophysicalspacepartitioningschemestreatmentsofthedensitycumulant |
| _version_ |
1809356971307958272 |