Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms

Autores
Rodriguez, Karina Viviana; Gasaneo, Gustavo; Mitnik, Dario Marcelo; Miraglia, Jorge Esteban
Año de publicación
2007
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present simple correlated wavefunctions for the two K-shell electrons of neutral atoms. A variational method was chosen to calculate the mean energy of the ground state, in which the electrons are subject to a local Hartree potential representing the presence of the outer shell electrons. The functions are constructed in terms of exponential and power series, where special care has been taken in order to fulfill the exact behavior at the electron–electron and electron–nucleus coalescence points (Kato cusp conditions). Global properties, such as the energies and virial coefficients, as well as local properties, such as spatial mean values, are also analyzed.
Fil: Rodriguez, Karina Viviana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Gasaneo, Gustavo. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Mitnik, Dario Marcelo. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina
Fil: Miraglia, Jorge Esteban. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina
Materia
Hylleraas-Like Functions
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:11336/21979
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atomsRodriguez, Karina VivianaGasaneo, GustavoMitnik, Dario MarceloMiraglia, Jorge EstebanHylleraas-Like Functionshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We present simple correlated wavefunctions for the two K-shell electrons of neutral atoms. A variational method was chosen to calculate the mean energy of the ground state, in which the electrons are subject to a local Hartree potential representing the presence of the outer shell electrons. The functions are constructed in terms of exponential and power series, where special care has been taken in order to fulfill the exact behavior at the electron–electron and electron–nucleus coalescence points (Kato cusp conditions). Global properties, such as the energies and virial coefficients, as well as local properties, such as spatial mean values, are also analyzed.Fil: Rodriguez, Karina Viviana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Gasaneo, Gustavo. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Mitnik, Dario Marcelo. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; ArgentinaFil: Miraglia, Jorge Esteban. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; ArgentinaElsevier Science2007-12info: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/11336/21979Rodriguez, Karina Viviana; Gasaneo, Gustavo; Mitnik, Dario Marcelo; Miraglia, Jorge Esteban; Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms; Elsevier Science; Journal Of Electron Spectroscopy And Related Phenomena; 161; 1-3; 12-2007; 204-2060368-2048CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.elspec.2007.03.013info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0368204807001247info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:07:37Zoai:ri.conicet.gov.ar:11336/21979instacron: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:34982025-10-22 12:07:38.049CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms
title Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms
spellingShingle Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms
Rodriguez, Karina Viviana
Hylleraas-Like Functions
title_short Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms
title_full Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms
title_fullStr Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms
title_full_unstemmed Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms
title_sort Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms
dc.creator.none.fl_str_mv Rodriguez, Karina Viviana
Gasaneo, Gustavo
Mitnik, Dario Marcelo
Miraglia, Jorge Esteban
author Rodriguez, Karina Viviana
author_facet Rodriguez, Karina Viviana
Gasaneo, Gustavo
Mitnik, Dario Marcelo
Miraglia, Jorge Esteban
author_role author
author2 Gasaneo, Gustavo
Mitnik, Dario Marcelo
Miraglia, Jorge Esteban
author2_role author
author
author
dc.subject.none.fl_str_mv Hylleraas-Like Functions
topic Hylleraas-Like Functions
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We present simple correlated wavefunctions for the two K-shell electrons of neutral atoms. A variational method was chosen to calculate the mean energy of the ground state, in which the electrons are subject to a local Hartree potential representing the presence of the outer shell electrons. The functions are constructed in terms of exponential and power series, where special care has been taken in order to fulfill the exact behavior at the electron–electron and electron–nucleus coalescence points (Kato cusp conditions). Global properties, such as the energies and virial coefficients, as well as local properties, such as spatial mean values, are also analyzed.
Fil: Rodriguez, Karina Viviana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Gasaneo, Gustavo. Universidad Nacional del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Mitnik, Dario Marcelo. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina
Fil: Miraglia, Jorge Esteban. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina
description We present simple correlated wavefunctions for the two K-shell electrons of neutral atoms. A variational method was chosen to calculate the mean energy of the ground state, in which the electrons are subject to a local Hartree potential representing the presence of the outer shell electrons. The functions are constructed in terms of exponential and power series, where special care has been taken in order to fulfill the exact behavior at the electron–electron and electron–nucleus coalescence points (Kato cusp conditions). Global properties, such as the energies and virial coefficients, as well as local properties, such as spatial mean values, are also analyzed.
publishDate 2007
dc.date.none.fl_str_mv 2007-12
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/11336/21979
Rodriguez, Karina Viviana; Gasaneo, Gustavo; Mitnik, Dario Marcelo; Miraglia, Jorge Esteban; Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms; Elsevier Science; Journal Of Electron Spectroscopy And Related Phenomena; 161; 1-3; 12-2007; 204-206
0368-2048
CONICET Digital
CONICET
url http://hdl.handle.net/11336/21979
identifier_str_mv Rodriguez, Karina Viviana; Gasaneo, Gustavo; Mitnik, Dario Marcelo; Miraglia, Jorge Esteban; Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms; Elsevier Science; Journal Of Electron Spectroscopy And Related Phenomena; 161; 1-3; 12-2007; 204-206
0368-2048
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.elspec.2007.03.013
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0368204807001247
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 Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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 12.982451

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