On the definition of bond orders at correlated level

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Most often bond orders have heuristically been defined. In this work we follow a rigorous theoretical procedure looking for an appropriate definition of this concept. The study points out the exchange part of the pair density as a suitable starting point to set up a bond order definition, while the...

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Autores principales: Bochicchio, R.C., Lain, L., Torre, A.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v374_n5-6_p567_Bochicchio
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00092614_v374_n5-6_p567_Bochicchio2023-10-03T14:08:19Z On the definition of bond orders at correlated level Bochicchio, R.C. Lain, L. Torre, A. Most often bond orders have heuristically been defined. In this work we follow a rigorous theoretical procedure looking for an appropriate definition of this concept. The study points out the exchange part of the pair density as a suitable starting point to set up a bond order definition, while the definitions based on the fluctuation of electron populations should be restricted to noncorrelated state functions. Numerical calculations are reported to illustrate these conclusions. © 2003 Elsevier Science B.V. All rights reserved. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00092614_v374_n5-6_p567_Bochicchio
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Most often bond orders have heuristically been defined. In this work we follow a rigorous theoretical procedure looking for an appropriate definition of this concept. The study points out the exchange part of the pair density as a suitable starting point to set up a bond order definition, while the definitions based on the fluctuation of electron populations should be restricted to noncorrelated state functions. Numerical calculations are reported to illustrate these conclusions. © 2003 Elsevier Science B.V. All rights reserved.
format JOUR
author Bochicchio, R.C.
Lain, L.
Torre, A.
spellingShingle Bochicchio, R.C.
Lain, L.
Torre, A.
On the definition of bond orders at correlated level
author_facet Bochicchio, R.C.
Lain, L.
Torre, A.
author_sort Bochicchio, R.C.
title On the definition of bond orders at correlated level
title_short On the definition of bond orders at correlated level
title_full On the definition of bond orders at correlated level
title_fullStr On the definition of bond orders at correlated level
title_full_unstemmed On the definition of bond orders at correlated level
title_sort on the definition of bond orders at correlated level
url http://hdl.handle.net/20.500.12110/paper_00092614_v374_n5-6_p567_Bochicchio
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