Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.provenance | Facultad de Ciencias Exactas y Naturales de la UBA | - |
| dc.contributor | Alcoba, D.R. | - |
| dc.contributor | Torre, A. | - |
| dc.contributor | Lain, L. | - |
| dc.contributor | <div class="autor_fcen" id="984">Bochicchio, R.C.</div> | - |
| dc.creator | Alcoba, D.R. | - |
| dc.creator | Torre, A. | - |
| dc.creator | Lain, L. | - |
| dc.creator | <div class="autor_fcen" id="984">Bochicchio, R.C.</div> | - |
| dc.date.accessioned | 2018-05-04T22:02:33Z | - |
| dc.date.accessioned | 2018-05-28T15:47:52Z | - |
| dc.date.available | 2018-05-04T22:02:33Z | - |
| dc.date.available | 2018-05-28T15:47:52Z | - |
| dc.date.issued | 2007 | - |
| dc.identifier.uri | http://10.0.0.11:8080/jspui/handle/bnmm/68374 | - |
| dc.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. | - |
| dc.description | Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.rights | info:eu-repo/semantics/openAccess | - |
| dc.rights | http://creativecommons.org/licenses/by/2.5/ar | - |
| dc.source | J Chem Phys 2007;127(10) | - |
| dc.source.uri | http://digital.bl.fcen.uba.ar/Download/paper/paper_00219606_v127_n10_p_Alcoba.pdf | - |
| dc.subject | Functions | - |
| dc.subject | Fuzzy rules | - |
| dc.subject | Correlated state functions | - |
| dc.subject | Energy decompositions | - |
| dc.subject | Molecular systems | - |
| dc.subject | Reduced density matrix | - |
| dc.subject | Space partitioning | - |
| dc.subject | Molecular physics | - |
| dc.title | Energy decompositions according to physical space partitioning schemes: Treatments of the density cumulant | - |
| dc.type | info:eu-repo/semantics/article | - |
| dc.type | info:ar-repo/semantics/artículo | - |
| dc.type | info:eu-repo/semantics/publishedVersion | - |
| Aparece en las colecciones: | FCEN - Facultad de Ciencias Exactas y Naturales. UBA | |
Ficheros en este ítem:
No hay ficheros asociados a este ítem.