Some new properties of the reduced density operator and derivation of molecular electronic entropy

Some new properties of the reduced density operator that are of interest in the context of, among other applications, possible population analyses of many-electron wavefunctions are derived. In addition, Löwdin's "dispersion-free" property of such operators is generalized. Furthermore...

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Autores principales: Medrano, J.A., Bochicchio, R.C.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v169_nC_p33_Medrano
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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_01661280_v169_nC_p33_Medrano2023-10-03T15:03:12Z Some new properties of the reduced density operator and derivation of molecular electronic entropy Medrano, J.A. Bochicchio, R.C. Some new properties of the reduced density operator that are of interest in the context of, among other applications, possible population analyses of many-electron wavefunctions are derived. In addition, Löwdin's "dispersion-free" property of such operators is generalized. Furthermore, expressions are found for the internal electronic entropy associated with the charge cloud. The results are discussed mainly in terms of the electronic molecular wavefunctions. © 1988. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v169_nC_p33_Medrano
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Some new properties of the reduced density operator that are of interest in the context of, among other applications, possible population analyses of many-electron wavefunctions are derived. In addition, Löwdin's "dispersion-free" property of such operators is generalized. Furthermore, expressions are found for the internal electronic entropy associated with the charge cloud. The results are discussed mainly in terms of the electronic molecular wavefunctions. © 1988.
format JOUR
author Medrano, J.A.
Bochicchio, R.C.
spellingShingle Medrano, J.A.
Bochicchio, R.C.
Some new properties of the reduced density operator and derivation of molecular electronic entropy
author_facet Medrano, J.A.
Bochicchio, R.C.
author_sort Medrano, J.A.
title Some new properties of the reduced density operator and derivation of molecular electronic entropy
title_short Some new properties of the reduced density operator and derivation of molecular electronic entropy
title_full Some new properties of the reduced density operator and derivation of molecular electronic entropy
title_fullStr Some new properties of the reduced density operator and derivation of molecular electronic entropy
title_full_unstemmed Some new properties of the reduced density operator and derivation of molecular electronic entropy
title_sort some new properties of the reduced density operator and derivation of molecular electronic entropy
url http://hdl.handle.net/20.500.12110/paper_01661280_v169_nC_p33_Medrano
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