Determination of Atomic Valence Indices from Population Analyses at Correlated Level

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This work carries out a study of atomic valences within molecular systems based on Mulliken and topological population analyses at correlated level. The use of the unpaired electron densities leads to suitable relationships between valences, free valence indices, and bond indices, which turn out to...

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Autores principales: Bochicchio, R., Lain, L., Torre, A.
Formato: JOUR
Materias:
Bond indices
Population analysis
Valences
Atomic physics
Chemical bonds
Molecular dynamics
Molecular orientation
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01928651_v24_n15_p1902_Bochicchio
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_01928651_v24_n15_p1902_Bochicchio
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spelling todo:paper_01928651_v24_n15_p1902_Bochicchio2023-10-03T15:09:08Z Determination of Atomic Valence Indices from Population Analyses at Correlated Level Bochicchio, R. Lain, L. Torre, A. Bond indices Population analysis Valences Atomic physics Chemical bonds Molecular dynamics Bond indices Molecular orientation This work carries out a study of atomic valences within molecular systems based on Mulliken and topological population analyses at correlated level. The use of the unpaired electron densities leads to suitable relationships between valences, free valence indices, and bond indices, which turn out to be quite useful for computational purposes. The results arising from both methods at correlated and uncorrelated levels are compared in a large series of chemical compounds. Several interesting conclusions are drawn out and analyzed in detail. © 2003 Wiley Periodicals, Inc. Fil:Bochicchio, R. 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_01928651_v24_n15_p1902_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 Bond indices
Population analysis
Valences
Atomic physics
Chemical bonds
Molecular dynamics
Bond indices
Molecular orientation
spellingShingle Bond indices
Population analysis
Valences
Atomic physics
Chemical bonds
Molecular dynamics
Bond indices
Molecular orientation
Bochicchio, R.
Lain, L.
Torre, A.
Determination of Atomic Valence Indices from Population Analyses at Correlated Level
topic_facet Bond indices
Population analysis
Valences
Atomic physics
Chemical bonds
Molecular dynamics
Bond indices
Molecular orientation
description This work carries out a study of atomic valences within molecular systems based on Mulliken and topological population analyses at correlated level. The use of the unpaired electron densities leads to suitable relationships between valences, free valence indices, and bond indices, which turn out to be quite useful for computational purposes. The results arising from both methods at correlated and uncorrelated levels are compared in a large series of chemical compounds. Several interesting conclusions are drawn out and analyzed in detail. © 2003 Wiley Periodicals, Inc.
format JOUR
author Bochicchio, R.
Lain, L.
Torre, A.
author_facet Bochicchio, R.
Lain, L.
Torre, A.
author_sort Bochicchio, R.
title Determination of Atomic Valence Indices from Population Analyses at Correlated Level
title_short Determination of Atomic Valence Indices from Population Analyses at Correlated Level
title_full Determination of Atomic Valence Indices from Population Analyses at Correlated Level
title_fullStr Determination of Atomic Valence Indices from Population Analyses at Correlated Level
title_full_unstemmed Determination of Atomic Valence Indices from Population Analyses at Correlated Level
title_sort determination of atomic valence indices from population analyses at correlated level
url http://hdl.handle.net/20.500.12110/paper_01928651_v24_n15_p1902_Bochicchio
work_keys_str_mv AT bochicchior determinationofatomicvalenceindicesfrompopulationanalysesatcorrelatedlevel
AT lainl determinationofatomicvalenceindicesfrompopulationanalysesatcorrelatedlevel
AT torrea determinationofatomicvalenceindicesfrompopulationanalysesatcorrelatedlevel
_version_ 1807320846599979008

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