On the electronic distribution for extended systems: the particle numbers as a statistical magnitude

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The number of particles or composite particles (q-ons) and their relation to the occupation number averages for extended systems (molecules and solids) are obtained statistically. Formulae are elucidated for the case of a closed-shell SCF wavefunction and for general multiconfigurational (MC-SCF) wa...

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Autores principales: Bochicchio, Roberto Carlos, Medrano, Jorge A.
Publicado: 1989
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v201_nC_p177_Bochicchio
http://hdl.handle.net/20.500.12110/paper_01661280_v201_nC_p177_Bochicchio
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_01661280_v201_nC_p177_Bochicchio2023-06-08T15:15:08Z On the electronic distribution for extended systems: the particle numbers as a statistical magnitude Bochicchio, Roberto Carlos Medrano, Jorge A. The number of particles or composite particles (q-ons) and their relation to the occupation number averages for extended systems (molecules and solids) are obtained statistically. Formulae are elucidated for the case of a closed-shell SCF wavefunction and for general multiconfigurational (MC-SCF) wavefunctions. The difference between the causal number of q-ons (N q) and the statistically evaluated one (Nq)are discussed in terms of the above-mentioned wavefunctions and a physical interpretation is given. The connection between this number and the lack of statistical information is shown explicitly. All derivations are made using the statistical density operator. Numerical examples are given for selected molecular systems within the CI wavefunction approach, which allows a measure for the charge promotion between vacant states in the MC-SCF model to be suggested. © 1989. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Medrano, J.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1989 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v201_nC_p177_Bochicchio http://hdl.handle.net/20.500.12110/paper_01661280_v201_nC_p177_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 The number of particles or composite particles (q-ons) and their relation to the occupation number averages for extended systems (molecules and solids) are obtained statistically. Formulae are elucidated for the case of a closed-shell SCF wavefunction and for general multiconfigurational (MC-SCF) wavefunctions. The difference between the causal number of q-ons (N q) and the statistically evaluated one (Nq)are discussed in terms of the above-mentioned wavefunctions and a physical interpretation is given. The connection between this number and the lack of statistical information is shown explicitly. All derivations are made using the statistical density operator. Numerical examples are given for selected molecular systems within the CI wavefunction approach, which allows a measure for the charge promotion between vacant states in the MC-SCF model to be suggested. © 1989.
author Bochicchio, Roberto Carlos
Medrano, Jorge A.
spellingShingle Bochicchio, Roberto Carlos
Medrano, Jorge A.
On the electronic distribution for extended systems: the particle numbers as a statistical magnitude
author_facet Bochicchio, Roberto Carlos
Medrano, Jorge A.
author_sort Bochicchio, Roberto Carlos
title On the electronic distribution for extended systems: the particle numbers as a statistical magnitude
title_short On the electronic distribution for extended systems: the particle numbers as a statistical magnitude
title_full On the electronic distribution for extended systems: the particle numbers as a statistical magnitude
title_fullStr On the electronic distribution for extended systems: the particle numbers as a statistical magnitude
title_full_unstemmed On the electronic distribution for extended systems: the particle numbers as a statistical magnitude
title_sort on the electronic distribution for extended systems: the particle numbers as a statistical magnitude
publishDate 1989
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v201_nC_p177_Bochicchio
http://hdl.handle.net/20.500.12110/paper_01661280_v201_nC_p177_Bochicchio
work_keys_str_mv AT bochicchiorobertocarlos ontheelectronicdistributionforextendedsystemstheparticlenumbersasastatisticalmagnitude
AT medranojorgea ontheelectronicdistributionforextendedsystemstheparticlenumbersasastatisticalmagnitude
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