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

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, R.C., Medrano, J.A.
Formato: JOUR
Acceso en línea: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 todo:paper_01661280_v201_nC_p177_Bochicchio2023-10-03T15:03:12Z On the electronic distribution for extended systems: the particle numbers as a statistical magnitude Bochicchio, R.C. Medrano, J.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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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.
format JOUR
author Bochicchio, R.C.
Medrano, J.A.
spellingShingle Bochicchio, R.C.
Medrano, J.A.
On the electronic distribution for extended systems: the particle numbers as a statistical magnitude
author_facet Bochicchio, R.C.
Medrano, J.A.
author_sort Bochicchio, R.C.
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
url http://hdl.handle.net/20.500.12110/paper_01661280_v201_nC_p177_Bochicchio
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