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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/21979
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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 Técnicas2025-09-29T10:35:16Zoai: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:34982025-09-29 10:35:16.872CONICET 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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1844614370505523200 |
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13.070432 |