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dc.contributor.author
Bochicchio, Roberto Carlos
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dc.date.available
2018-05-08T21:04:40Z
dc.date.issued
2015-12
dc.identifier.citation
Bochicchio, Roberto Carlos; On the non‑integer number of particles in molecular system domains: treatment and description; Springer; Theoretical Chemistry Accounts; 134; 12-2015
dc.identifier.issn
1432-881X
dc.identifier.uri
http://hdl.handle.net/11336/44536
dc.description.abstract
The energy of an atomic or molecular systemundergoing Coulomb interactions is well known atthe integer numbers of its neutral or ionic configurations.Nevertheless, the physical domains (atoms in molecules)inside the whole molecular system possess a non-integernumber of particles due to the electron exchange with itssurrounding. Hence, the dependence of the energy, thedensity matrix and their marginal distributions (reduceddensity matrices) with the number of particles becomea problem of fundamental importance in the descriptionof the electron distribution, its properties and transformations.In this work, we present a rigorous mathematical andphysical basis for the treatment of this problem within thegrand-canonical statistical distribution of few particles.In this context, the derivatives of the energy and the densityreferred as chemical descriptors (especially chemicalpotential and hardness) are analyzed in both cases, whenthe system is isolated and when it is subject to the interactionwith an environment. The ground state energy convexitydependence with the number of particles of these systemssimplifies the description.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Grand-Canonical Ensemble
dc.subject
Electronic Structure
dc.subject
Density Matrix
dc.subject
Descriptors
dc.subject.classification
Astronomía
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
On the non‑integer number of particles in molecular system domains: treatment and description
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-05-04T21:31:26Z
dc.journal.volume
134
dc.journal.pais
Alemania
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dc.journal.ciudad
Berlin
dc.description.fil
Fil: Bochicchio, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
dc.journal.title
Theoretical Chemistry Accounts
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s00214-015-1743-2
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s00214-016-1945-2
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