Bond orders and their relationships with cumulant and unpaired electron densities

This paper reports the relationships among different covalent bond-order concepts, second-order cumulant densities, and atomic populations of effectively unpaired electrons. This framework leads to the derivation of suitable formulas to perform population analyses at correlated level in Mulliken and...

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Publicado: 2003
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Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v107_n1_p127_Torre
http://hdl.handle.net/20.500.12110/paper_10895639_v107_n1_p127_Torre
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spelling paper:paper_10895639_v107_n1_p127_Torre2023-06-08T16:06:18Z Bond orders and their relationships with cumulant and unpaired electron densities Chemical bonds Derivatives Electronic structure Topology Bond-order concepts Carrier concentration This paper reports the relationships among different covalent bond-order concepts, second-order cumulant densities, and atomic populations of effectively unpaired electrons. This framework leads to the derivation of suitable formulas to perform population analyses at correlated level in Mulliken and topological versions. Numerical determinations in some molecules confirm the usefulness of these proposals for describing chemical bondings. 2003 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v107_n1_p127_Torre http://hdl.handle.net/20.500.12110/paper_10895639_v107_n1_p127_Torre
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Chemical bonds
Derivatives
Electronic structure
Topology
Bond-order concepts
Carrier concentration
spellingShingle Chemical bonds
Derivatives
Electronic structure
Topology
Bond-order concepts
Carrier concentration
Bond orders and their relationships with cumulant and unpaired electron densities
topic_facet Chemical bonds
Derivatives
Electronic structure
Topology
Bond-order concepts
Carrier concentration
description This paper reports the relationships among different covalent bond-order concepts, second-order cumulant densities, and atomic populations of effectively unpaired electrons. This framework leads to the derivation of suitable formulas to perform population analyses at correlated level in Mulliken and topological versions. Numerical determinations in some molecules confirm the usefulness of these proposals for describing chemical bondings.
title Bond orders and their relationships with cumulant and unpaired electron densities
title_short Bond orders and their relationships with cumulant and unpaired electron densities
title_full Bond orders and their relationships with cumulant and unpaired electron densities
title_fullStr Bond orders and their relationships with cumulant and unpaired electron densities
title_full_unstemmed Bond orders and their relationships with cumulant and unpaired electron densities
title_sort bond orders and their relationships with cumulant and unpaired electron densities
publishDate 2003
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v107_n1_p127_Torre
http://hdl.handle.net/20.500.12110/paper_10895639_v107_n1_p127_Torre
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