On spin density and hole distribution relations: Valence and free valence

The formalism of the average or mean number of particles in a many-body system is applied to the "hole" distribution of many-electron molecular systems. In this way we rigorously derive expressions for the atomic valence and free valence magnitudes. It is shown that spin densities and free...

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Autor principal: Bochicchio, R.C.
Formato: JOUR
Materias:
Free valence
Hole distribution
Reduced density matrix
Spin density
Valence
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v429_n1-3_p229_Bochicchio
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_01661280_v429_n1-3_p229_Bochicchio2023-10-03T15:03:24Z On spin density and hole distribution relations: Valence and free valence Bochicchio, R.C. Free valence Hole distribution Reduced density matrix Spin density Valence The formalism of the average or mean number of particles in a many-body system is applied to the "hole" distribution of many-electron molecular systems. In this way we rigorously derive expressions for the atomic valence and free valence magnitudes. It is shown that spin densities and free valence are directly related to each other in the case of maximum information state functions like ROHF (restricted open-shell Hartree-Fock) and UHF (unrestricted Hartree-Fock). For the case of correlated Cl-like expansions free valence is interpreted as a measure of the non-uniform character of the spin distribution even in the case of systems with zero total spin number. Ab initio calculations of some selected molecules are presented and discussed. © 1998 Elsevier Science B.V. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v429_n1-3_p229_Bochicchio
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Free valence
Hole distribution
Reduced density matrix
Spin density
Valence
spellingShingle Free valence
Hole distribution
Reduced density matrix
Spin density
Valence
Bochicchio, R.C.
On spin density and hole distribution relations: Valence and free valence
topic_facet Free valence
Hole distribution
Reduced density matrix
Spin density
Valence
description The formalism of the average or mean number of particles in a many-body system is applied to the "hole" distribution of many-electron molecular systems. In this way we rigorously derive expressions for the atomic valence and free valence magnitudes. It is shown that spin densities and free valence are directly related to each other in the case of maximum information state functions like ROHF (restricted open-shell Hartree-Fock) and UHF (unrestricted Hartree-Fock). For the case of correlated Cl-like expansions free valence is interpreted as a measure of the non-uniform character of the spin distribution even in the case of systems with zero total spin number. Ab initio calculations of some selected molecules are presented and discussed. © 1998 Elsevier Science B.V.
format JOUR
author Bochicchio, R.C.
author_facet Bochicchio, R.C.
author_sort Bochicchio, R.C.
title On spin density and hole distribution relations: Valence and free valence
title_short On spin density and hole distribution relations: Valence and free valence
title_full On spin density and hole distribution relations: Valence and free valence
title_fullStr On spin density and hole distribution relations: Valence and free valence
title_full_unstemmed On spin density and hole distribution relations: Valence and free valence
title_sort on spin density and hole distribution relations: valence and free valence
url http://hdl.handle.net/20.500.12110/paper_01661280_v429_n1-3_p229_Bochicchio
work_keys_str_mv AT bochicchiorc onspindensityandholedistributionrelationsvalenceandfreevalence
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