Ab Initio SCF Nonlinear Pair Population Analysis. A New Means of Detection and Localization of Multicenter Bonding

The nonlinear population analysis recently formulated at the level of semiempirical MO methods was generalized so as to be applicable to the ab initia SCF closed shell level of theory. The method provides a new, efficient means of visualization of molecular structure especially for molecules with co...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Bochicchio, R.C., Ponec, R., Uhlík, F.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00201669_v36_n23_p5363_Bochicchio
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00201669_v36_n23_p5363_Bochicchio
record_format dspace
spelling todo:paper_00201669_v36_n23_p5363_Bochicchio2023-10-03T14:16:46Z Ab Initio SCF Nonlinear Pair Population Analysis. A New Means of Detection and Localization of Multicenter Bonding Bochicchio, R.C. Ponec, R. Uhlík, F. The nonlinear population analysis recently formulated at the level of semiempirical MO methods was generalized so as to be applicable to the ab initia SCF closed shell level of theory. The method provides a new, efficient means of visualization of molecular structure especially for molecules with complex bonding patterns such as multicenter bonding. The approach was applied to the visualization of bonding in several simple boranes like B2H6, B4H10, B5H9, and B5H11. In all cases the approach was able to detect and to correctly localize the threecenter bonds in these molecules. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00201669_v36_n23_p5363_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 The nonlinear population analysis recently formulated at the level of semiempirical MO methods was generalized so as to be applicable to the ab initia SCF closed shell level of theory. The method provides a new, efficient means of visualization of molecular structure especially for molecules with complex bonding patterns such as multicenter bonding. The approach was applied to the visualization of bonding in several simple boranes like B2H6, B4H10, B5H9, and B5H11. In all cases the approach was able to detect and to correctly localize the threecenter bonds in these molecules.
format JOUR
author Bochicchio, R.C.
Ponec, R.
Uhlík, F.
spellingShingle Bochicchio, R.C.
Ponec, R.
Uhlík, F.
Ab Initio SCF Nonlinear Pair Population Analysis. A New Means of Detection and Localization of Multicenter Bonding
author_facet Bochicchio, R.C.
Ponec, R.
Uhlík, F.
author_sort Bochicchio, R.C.
title Ab Initio SCF Nonlinear Pair Population Analysis. A New Means of Detection and Localization of Multicenter Bonding
title_short Ab Initio SCF Nonlinear Pair Population Analysis. A New Means of Detection and Localization of Multicenter Bonding
title_full Ab Initio SCF Nonlinear Pair Population Analysis. A New Means of Detection and Localization of Multicenter Bonding
title_fullStr Ab Initio SCF Nonlinear Pair Population Analysis. A New Means of Detection and Localization of Multicenter Bonding
title_full_unstemmed Ab Initio SCF Nonlinear Pair Population Analysis. A New Means of Detection and Localization of Multicenter Bonding
title_sort ab initio scf nonlinear pair population analysis. a new means of detection and localization of multicenter bonding
url http://hdl.handle.net/20.500.12110/paper_00201669_v36_n23_p5363_Bochicchio
work_keys_str_mv AT bochicchiorc abinitioscfnonlinearpairpopulationanalysisanewmeansofdetectionandlocalizationofmulticenterbonding
AT ponecr abinitioscfnonlinearpairpopulationanalysisanewmeansofdetectionandlocalizationofmulticenterbonding
AT uhlikf abinitioscfnonlinearpairpopulationanalysisanewmeansofdetectionandlocalizationofmulticenterbonding
_version_ 1782025157429166080

Ejemplares similares