Studies of population analysis at the correlated level: Determination of three-center bond indices

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This paper constitutes an extension of our previous works on multicenter bondings and bond orders in order to determine three-center indices at the correlated level. A new manipulation of our algorithms allows us to establish suitable relationships between three-center bond indices, two-center bond...

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Detalles Bibliográficos
Autores principales: Lain, L., Torre, A., Bochicchio, R.
Formato: JOUR
Materias:
Algorithms
Approximation theory
Chemical bonds
Electron energy levels
Mathematical operators
Matrix algebra
Molecular structure
Supramolecular chemistry
Topology
Carboranes
Electron bonds
Quantum chemistry
Wave function
Quantum theory
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10895639_v108_n18_p4132_Lain
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_10895639_v108_n18_p4132_Lain
record_format dspace
spelling todo:paper_10895639_v108_n18_p4132_Lain2023-10-03T16:04:32Z Studies of population analysis at the correlated level: Determination of three-center bond indices Lain, L. Torre, A. Bochicchio, R. Algorithms Approximation theory Chemical bonds Electron energy levels Mathematical operators Matrix algebra Molecular structure Supramolecular chemistry Topology Carboranes Electron bonds Quantum chemistry Wave function Quantum theory This paper constitutes an extension of our previous works on multicenter bondings and bond orders in order to determine three-center indices at the correlated level. A new manipulation of our algorithms allows us to establish suitable relationships between three-center bond indices, two-center bond ones, and the number of effectively unpaired electrons, at any level of theory. Several numerical calculations of population analysis, in selected molecules, are carried out, and the results are analyzed and discussed. 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_10895639_v108_n18_p4132_Lain
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Algorithms
Approximation theory
Chemical bonds
Electron energy levels
Mathematical operators
Matrix algebra
Molecular structure
Supramolecular chemistry
Topology
Carboranes
Electron bonds
Quantum chemistry
Wave function
Quantum theory
spellingShingle Algorithms
Approximation theory
Chemical bonds
Electron energy levels
Mathematical operators
Matrix algebra
Molecular structure
Supramolecular chemistry
Topology
Carboranes
Electron bonds
Quantum chemistry
Wave function
Quantum theory
Lain, L.
Torre, A.
Bochicchio, R.
Studies of population analysis at the correlated level: Determination of three-center bond indices
topic_facet Algorithms
Approximation theory
Chemical bonds
Electron energy levels
Mathematical operators
Matrix algebra
Molecular structure
Supramolecular chemistry
Topology
Carboranes
Electron bonds
Quantum chemistry
Wave function
Quantum theory
description This paper constitutes an extension of our previous works on multicenter bondings and bond orders in order to determine three-center indices at the correlated level. A new manipulation of our algorithms allows us to establish suitable relationships between three-center bond indices, two-center bond ones, and the number of effectively unpaired electrons, at any level of theory. Several numerical calculations of population analysis, in selected molecules, are carried out, and the results are analyzed and discussed.
format JOUR
author Lain, L.
Torre, A.
Bochicchio, R.
author_facet Lain, L.
Torre, A.
Bochicchio, R.
author_sort Lain, L.
title Studies of population analysis at the correlated level: Determination of three-center bond indices
title_short Studies of population analysis at the correlated level: Determination of three-center bond indices
title_full Studies of population analysis at the correlated level: Determination of three-center bond indices
title_fullStr Studies of population analysis at the correlated level: Determination of three-center bond indices
title_full_unstemmed Studies of population analysis at the correlated level: Determination of three-center bond indices
title_sort studies of population analysis at the correlated level: determination of three-center bond indices
url http://hdl.handle.net/20.500.12110/paper_10895639_v108_n18_p4132_Lain
work_keys_str_mv AT lainl studiesofpopulationanalysisatthecorrelatedleveldeterminationofthreecenterbondindices
AT torrea studiesofpopulationanalysisatthecorrelatedleveldeterminationofthreecenterbondindices
AT bochicchior studiesofpopulationanalysisatthecorrelatedleveldeterminationofthreecenterbondindices
_version_ 1807324425904717824

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