On the physical meaning of bond indices from the population analysis of higher order densities

In this study, the physical meaning and mutual relations of multicenter bond indices arising from various population analysis schemes is analyzed and discussed. The reported relations were numerically tested at ab initio SCF level on a series of molecules involving the representatives of systems wit...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autor principal: Bochicchio, Roberto Carlos
Publicado: 1998
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v102_n36_p7176_Bochicchio
http://hdl.handle.net/20.500.12110/paper_10895639_v102_n36_p7176_Bochicchio
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_10895639_v102_n36_p7176_Bochicchio
record_format dspace
spelling paper:paper_10895639_v102_n36_p7176_Bochicchio2023-06-08T16:06:14Z On the physical meaning of bond indices from the population analysis of higher order densities Bochicchio, Roberto Carlos In this study, the physical meaning and mutual relations of multicenter bond indices arising from various population analysis schemes is analyzed and discussed. The reported relations were numerically tested at ab initio SCF level on a series of molecules involving the representatives of systems with classical two-center two-electron (2c-2e) bonds as well as three-center two-electron (3c-2e) and three-center four-electron (3c-4e) bonds. The results show that the generalized population analyses are very suitable tools for detecting the presence and localization of multicenter bonding in moleclues. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1998 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v102_n36_p7176_Bochicchio http://hdl.handle.net/20.500.12110/paper_10895639_v102_n36_p7176_Bochicchio
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description In this study, the physical meaning and mutual relations of multicenter bond indices arising from various population analysis schemes is analyzed and discussed. The reported relations were numerically tested at ab initio SCF level on a series of molecules involving the representatives of systems with classical two-center two-electron (2c-2e) bonds as well as three-center two-electron (3c-2e) and three-center four-electron (3c-4e) bonds. The results show that the generalized population analyses are very suitable tools for detecting the presence and localization of multicenter bonding in moleclues.
author Bochicchio, Roberto Carlos
spellingShingle Bochicchio, Roberto Carlos
On the physical meaning of bond indices from the population analysis of higher order densities
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
title On the physical meaning of bond indices from the population analysis of higher order densities
title_short On the physical meaning of bond indices from the population analysis of higher order densities
title_full On the physical meaning of bond indices from the population analysis of higher order densities
title_fullStr On the physical meaning of bond indices from the population analysis of higher order densities
title_full_unstemmed On the physical meaning of bond indices from the population analysis of higher order densities
title_sort on the physical meaning of bond indices from the population analysis of higher order densities
publishDate 1998
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v102_n36_p7176_Bochicchio
http://hdl.handle.net/20.500.12110/paper_10895639_v102_n36_p7176_Bochicchio
work_keys_str_mv AT bochicchiorobertocarlos onthephysicalmeaningofbondindicesfromthepopulationanalysisofhigherorderdensities
_version_ 1768544877072613376

Ejemplares similares