Covalent bond orders revisited: The open-shell case

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This article states the concept of covalent bond order for open-shell systems from the invariance properties of the first- and second-order reduced density matrices for all the components of a multiplet state. A general bond order definition is formulated in the framework of the electronic populatio...

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Autor principal: Bochicchio, Roberto Carlos
Publicado: 2008
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14639076_v10_n33_p5144_Alcoba
http://hdl.handle.net/20.500.12110/paper_14639076_v10_n33_p5144_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_14639076_v10_n33_p5144_Alcoba
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spelling paper:paper_14639076_v10_n33_p5144_Alcoba2023-06-08T16:16:20Z Covalent bond orders revisited: The open-shell case Bochicchio, Roberto Carlos This article states the concept of covalent bond order for open-shell systems from the invariance properties of the first- and second-order reduced density matrices for all the components of a multiplet state. A general bond order definition is formulated in the framework of the electronic population analyses in the Hilbert space of atomic orbitals. © the Owner Societies. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2008 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14639076_v10_n33_p5144_Alcoba http://hdl.handle.net/20.500.12110/paper_14639076_v10_n33_p5144_Alcoba
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description This article states the concept of covalent bond order for open-shell systems from the invariance properties of the first- and second-order reduced density matrices for all the components of a multiplet state. A general bond order definition is formulated in the framework of the electronic population analyses in the Hilbert space of atomic orbitals. © the Owner Societies.
author Bochicchio, Roberto Carlos
spellingShingle Bochicchio, Roberto Carlos
Covalent bond orders revisited: The open-shell case
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
title Covalent bond orders revisited: The open-shell case
title_short Covalent bond orders revisited: The open-shell case
title_full Covalent bond orders revisited: The open-shell case
title_fullStr Covalent bond orders revisited: The open-shell case
title_full_unstemmed Covalent bond orders revisited: The open-shell case
title_sort covalent bond orders revisited: the open-shell case
publishDate 2008
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14639076_v10_n33_p5144_Alcoba
http://hdl.handle.net/20.500.12110/paper_14639076_v10_n33_p5144_Alcoba
work_keys_str_mv AT bochicchiorobertocarlos covalentbondordersrevisitedtheopenshellcase
_version_ 1768545242806484992

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