On the quantum origin of few response properties

Autores
Millán, Leonardo Andrés; Giribet, Claudia Gloria; Aucar, Gustavo Adolfo
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In modern physics, the entanglement between quantum states is a well-established phenomenon. Going one step forward, one can conjecture the likely existence of an entanglement between excitations of one-particle quantum states. Working with a density matrix that is well defined within the polarization propagator formalism, together with information theory, we found that the quantum origin of, at least, few molecular response properties can be described by the entanglement between two pairs of virtual excitations of molecular orbitals (MOs). With our model, we are able to bring new insights into the electronic mechanisms that are behind the transmission, and communication, of the effects of a given perturbation to the whole electronic system described by the Hamiltonian of an unperturbed quantum system. With our entanglement model, we analyzed the electronic origin of the Karplus rule of nuclear magnetic resonance spectroscopy, a well-known empirical phenomenon, and found that this rule is straightforwardly related to the behavior of entangled MO excitations. The model compound used to show it is the H2O2 molecule.
Fil: Millán, Leonardo Andrés. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Giribet, Claudia Gloria. 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. Centro de Formación e Investigación en Enseñanza de las Ciencias; Argentina
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina
Materia
QUANTUM ORIGIN
MOLECULAR PROPERTIES
ENTANGLEMENT
POLARIZATION PROPAGATOR
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/132496
Acceder
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spelling On the quantum origin of few response propertiesMillán, Leonardo AndrésGiribet, Claudia GloriaAucar, Gustavo AdolfoQUANTUM ORIGINMOLECULAR PROPERTIESENTANGLEMENTPOLARIZATION PROPAGATORhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In modern physics, the entanglement between quantum states is a well-established phenomenon. Going one step forward, one can conjecture the likely existence of an entanglement between excitations of one-particle quantum states. Working with a density matrix that is well defined within the polarization propagator formalism, together with information theory, we found that the quantum origin of, at least, few molecular response properties can be described by the entanglement between two pairs of virtual excitations of molecular orbitals (MOs). With our model, we are able to bring new insights into the electronic mechanisms that are behind the transmission, and communication, of the effects of a given perturbation to the whole electronic system described by the Hamiltonian of an unperturbed quantum system. With our entanglement model, we analyzed the electronic origin of the Karplus rule of nuclear magnetic resonance spectroscopy, a well-known empirical phenomenon, and found that this rule is straightforwardly related to the behavior of entangled MO excitations. The model compound used to show it is the H2O2 molecule.Fil: Millán, Leonardo Andrés. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; ArgentinaFil: Giribet, Claudia Gloria. 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. Centro de Formación e Investigación en Enseñanza de las Ciencias; ArgentinaFil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; ArgentinaAmerican Institute of Physics2020-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/132496Millán, Leonardo Andrés; Giribet, Claudia Gloria; Aucar, Gustavo Adolfo; On the quantum origin of few response properties; American Institute of Physics; Journal of Chemical Physics; 153; 22; 12-2020; 1-80021-96061089-7690CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/5.0027545info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/5.0027545info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:53:52Zoai:ri.conicet.gov.ar:11336/132496instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:53:53.098CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the quantum origin of few response properties
title On the quantum origin of few response properties
spellingShingle On the quantum origin of few response properties
Millán, Leonardo Andrés
QUANTUM ORIGIN
MOLECULAR PROPERTIES
ENTANGLEMENT
POLARIZATION PROPAGATOR
title_short On the quantum origin of few response properties
title_full On the quantum origin of few response properties
title_fullStr On the quantum origin of few response properties
title_full_unstemmed On the quantum origin of few response properties
title_sort On the quantum origin of few response properties
dc.creator.none.fl_str_mv Millán, Leonardo Andrés
Giribet, Claudia Gloria
Aucar, Gustavo Adolfo
author Millán, Leonardo Andrés
author_facet Millán, Leonardo Andrés
Giribet, Claudia Gloria
Aucar, Gustavo Adolfo
author_role author
author2 Giribet, Claudia Gloria
Aucar, Gustavo Adolfo
author2_role author
author
dc.subject.none.fl_str_mv QUANTUM ORIGIN
MOLECULAR PROPERTIES
ENTANGLEMENT
POLARIZATION PROPAGATOR
topic QUANTUM ORIGIN
MOLECULAR PROPERTIES
ENTANGLEMENT
POLARIZATION PROPAGATOR
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In modern physics, the entanglement between quantum states is a well-established phenomenon. Going one step forward, one can conjecture the likely existence of an entanglement between excitations of one-particle quantum states. Working with a density matrix that is well defined within the polarization propagator formalism, together with information theory, we found that the quantum origin of, at least, few molecular response properties can be described by the entanglement between two pairs of virtual excitations of molecular orbitals (MOs). With our model, we are able to bring new insights into the electronic mechanisms that are behind the transmission, and communication, of the effects of a given perturbation to the whole electronic system described by the Hamiltonian of an unperturbed quantum system. With our entanglement model, we analyzed the electronic origin of the Karplus rule of nuclear magnetic resonance spectroscopy, a well-known empirical phenomenon, and found that this rule is straightforwardly related to the behavior of entangled MO excitations. The model compound used to show it is the H2O2 molecule.
Fil: Millán, Leonardo Andrés. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Giribet, Claudia Gloria. 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. Centro de Formación e Investigación en Enseñanza de las Ciencias; Argentina
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina
description In modern physics, the entanglement between quantum states is a well-established phenomenon. Going one step forward, one can conjecture the likely existence of an entanglement between excitations of one-particle quantum states. Working with a density matrix that is well defined within the polarization propagator formalism, together with information theory, we found that the quantum origin of, at least, few molecular response properties can be described by the entanglement between two pairs of virtual excitations of molecular orbitals (MOs). With our model, we are able to bring new insights into the electronic mechanisms that are behind the transmission, and communication, of the effects of a given perturbation to the whole electronic system described by the Hamiltonian of an unperturbed quantum system. With our entanglement model, we analyzed the electronic origin of the Karplus rule of nuclear magnetic resonance spectroscopy, a well-known empirical phenomenon, and found that this rule is straightforwardly related to the behavior of entangled MO excitations. The model compound used to show it is the H2O2 molecule.
publishDate 2020
dc.date.none.fl_str_mv 2020-12
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/132496
Millán, Leonardo Andrés; Giribet, Claudia Gloria; Aucar, Gustavo Adolfo; On the quantum origin of few response properties; American Institute of Physics; Journal of Chemical Physics; 153; 22; 12-2020; 1-8
0021-9606
1089-7690
CONICET Digital
CONICET
url http://hdl.handle.net/11336/132496
identifier_str_mv Millán, Leonardo Andrés; Giribet, Claudia Gloria; Aucar, Gustavo Adolfo; On the quantum origin of few response properties; American Institute of Physics; Journal of Chemical Physics; 153; 22; 12-2020; 1-8
0021-9606
1089-7690
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0027545
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/5.0027545
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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