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, R.C.
Formato:	JOUR
Materias:	Density matrix Descriptors Electronic structure Grand-canonical ensemble
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n11_p_Bochicchio
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_1432881X_v134_n11_p_Bochicchio
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spelling	todo:paper_1432881X_v134_n11_p_Bochicchio2023-10-03T16:14:06Z On the non-integer number of particles in molecular system domains: treatment and description Bochicchio, R.C. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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, R.C. 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.
format	JOUR
author	Bochicchio, R.C.
author_facet	Bochicchio, R.C.
author_sort	Bochicchio, R.C.
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
url	http://hdl.handle.net/20.500.12110/paper_1432881X_v134_n11_p_Bochicchio
work_keys_str_mv	AT bochicchiorc onthenonintegernumberofparticlesinmolecularsystemdomainstreatmentanddescription
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On the non-integer number of particles in molecular system domains: treatment and description

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