Topological population analysis from higher order densities. I. Hartree-Fock level

Mostrar todas las versiones(2)

In this work we present the formulation of a topological population analysis derived from reduced density matrices of arbitrary order. We describe the construction of a mathematical framework which is suitable for handling any number of physical atomic regions. The procedure provides appropriate too...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autor principal: Bochicchio, Roberto Carlos
Publicado: 2000
Materias:
Multicenter bonds
Population analysis
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v28_n1-3_p83_Bochicchio
http://hdl.handle.net/20.500.12110/paper_02599791_v28_n1-3_p83_Bochicchio
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_02599791_v28_n1-3_p83_Bochicchio
record_format dspace
spelling paper:paper_02599791_v28_n1-3_p83_Bochicchio2023-06-08T15:22:07Z Topological population analysis from higher order densities. I. Hartree-Fock level Bochicchio, Roberto Carlos Multicenter bonds Population analysis In this work we present the formulation of a topological population analysis derived from reduced density matrices of arbitrary order. We describe the construction of a mathematical framework which is suitable for handling any number of physical atomic regions. The procedure provides appropriate tools for enabling the detection and direct localization of multicenter bondings in molecules. Fil:Bochicchio, R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2000 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v28_n1-3_p83_Bochicchio http://hdl.handle.net/20.500.12110/paper_02599791_v28_n1-3_p83_Bochicchio
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Multicenter bonds
Population analysis
spellingShingle Multicenter bonds
Population analysis
Bochicchio, Roberto Carlos
Topological population analysis from higher order densities. I. Hartree-Fock level
topic_facet Multicenter bonds
Population analysis
description In this work we present the formulation of a topological population analysis derived from reduced density matrices of arbitrary order. We describe the construction of a mathematical framework which is suitable for handling any number of physical atomic regions. The procedure provides appropriate tools for enabling the detection and direct localization of multicenter bondings in molecules.
author Bochicchio, Roberto Carlos
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
title Topological population analysis from higher order densities. I. Hartree-Fock level
title_short Topological population analysis from higher order densities. I. Hartree-Fock level
title_full Topological population analysis from higher order densities. I. Hartree-Fock level
title_fullStr Topological population analysis from higher order densities. I. Hartree-Fock level
title_full_unstemmed Topological population analysis from higher order densities. I. Hartree-Fock level
title_sort topological population analysis from higher order densities. i. hartree-fock level
publishDate 2000
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02599791_v28_n1-3_p83_Bochicchio
http://hdl.handle.net/20.500.12110/paper_02599791_v28_n1-3_p83_Bochicchio
work_keys_str_mv AT bochicchiorobertocarlos topologicalpopulationanalysisfromhigherorderdensitiesihartreefocklevel
_version_ 1768542078792368128

Ejemplares similares