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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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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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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1768545940044513280 |