On the non-integer number of particles in molecular system domains: treatment and description

The energy of an atomic or molecular system undergoing Coulomb interactions is well known at the integer numbers of its neutral or ionic configurations. Nevertheless, the physical domains (atoms in molecules) inside the whole molecular system possess a non-integer number of particles due to the elec...

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Autor principal: Bochicchio, Roberto Carlos
Publicado: 2015
Materias:
Density matrix
Descriptors
Electronic structure
Grand-canonical ensemble
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v134_n11_p_Bochicchio
http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n11_p_Bochicchio
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_1432881X_v134_n11_p_Bochicchio
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spelling paper:paper_1432881X_v134_n11_p_Bochicchio2023-06-08T16:14:15Z On the non-integer number of particles in molecular system domains: treatment and description Bochicchio, Roberto Carlos Density matrix Descriptors Electronic structure Grand-canonical ensemble The energy of an atomic or molecular system undergoing Coulomb interactions is well known at the integer numbers of its neutral or ionic configurations. Nevertheless, the physical domains (atoms in molecules) inside the whole molecular system possess a non-integer number of particles due to the electron exchange with its surrounding. Hence, the dependence of the energy, the density matrix and their marginal distributions (reduced density matrices) with the number of particles become a problem of fundamental importance in the description of the electron distribution, its properties and transformations. In this work, we present a rigorous mathematical and physical basis for the treatment of this problem within the grand-canonical statistical distribution of few particles. In this context, the derivatives of the energy and the density referred as chemical descriptors (especially chemical potential and hardness) are analyzed in both cases, when the system is isolated and when it is subject to the interaction with an environment. The ground state energy convexity dependence with the number of particles of these systems simplifies the description. © 2015, Springer-Verlag Berlin Heidelberg. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2015 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v134_n11_p_Bochicchio http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n11_p_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 Density matrix
Descriptors
Electronic structure
Grand-canonical ensemble
spellingShingle Density matrix
Descriptors
Electronic structure
Grand-canonical ensemble
Bochicchio, Roberto Carlos
On the non-integer number of particles in molecular system domains: treatment and description
topic_facet Density matrix
Descriptors
Electronic structure
Grand-canonical ensemble
description The energy of an atomic or molecular system undergoing Coulomb interactions is well known at the integer numbers of its neutral or ionic configurations. Nevertheless, the physical domains (atoms in molecules) inside the whole molecular system possess a non-integer number of particles due to the electron exchange with its surrounding. Hence, the dependence of the energy, the density matrix and their marginal distributions (reduced density matrices) with the number of particles become a problem of fundamental importance in the description of the electron distribution, its properties and transformations. In this work, we present a rigorous mathematical and physical basis for the treatment of this problem within the grand-canonical statistical distribution of few particles. In this context, the derivatives of the energy and the density referred as chemical descriptors (especially chemical potential and hardness) are analyzed in both cases, when the system is isolated and when it is subject to the interaction with an environment. The ground state energy convexity dependence with the number of particles of these systems simplifies the description. © 2015, Springer-Verlag Berlin Heidelberg.
author Bochicchio, Roberto Carlos
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
title On the non-integer number of particles in molecular system domains: treatment and description
title_short On the non-integer number of particles in molecular system domains: treatment and description
title_full On the non-integer number of particles in molecular system domains: treatment and description
title_fullStr On the non-integer number of particles in molecular system domains: treatment and description
title_full_unstemmed On the non-integer number of particles in molecular system domains: treatment and description
title_sort on the non-integer number of particles in molecular system domains: treatment and description
publishDate 2015
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v134_n11_p_Bochicchio
http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n11_p_Bochicchio
work_keys_str_mv AT bochicchiorobertocarlos onthenonintegernumberofparticlesinmolecularsystemdomainstreatmentanddescription
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