Simple correlated wavefunctions for the K-shell electrons of neutral atoms

Autores
Mitnik, Dario Marcelo; Miraglia, Jorge Esteban
Año de publicación
2005
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Simple correlated wavefunctions considering two K-shell active electrons of neutral atoms from He to Xe are presented in this paper, describing a variational method subject to a local Hartree potential representing the presence of outer shell electrons. Three kinds of electron–electron correlation functions have been studied with rigorous observation of the exact behaviour of the wavefunctions 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, together with scaling laws with the nuclear charge for the variational parameters, are also analysed. We calculated the expansion of the functions in terms of bipolar spherical harmonics. Finally, comparisons are made with a more rigorous, fully quantal close-coupling method, which also includes the same Hartree potential for the outer electrons.
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
Wavefunctions
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:11336/22054
Acceder
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spelling Simple correlated wavefunctions for the K-shell electrons of neutral atomsMitnik, Dario MarceloMiraglia, Jorge EstebanWavefunctionshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Simple correlated wavefunctions considering two K-shell active electrons of neutral atoms from He to Xe are presented in this paper, describing a variational method subject to a local Hartree potential representing the presence of outer shell electrons. Three kinds of electron–electron correlation functions have been studied with rigorous observation of the exact behaviour of the wavefunctions 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, together with scaling laws with the nuclear charge for the variational parameters, are also analysed. We calculated the expansion of the functions in terms of bipolar spherical harmonics. Finally, comparisons are made with a more rigorous, fully quantal close-coupling method, which also includes the same Hartree potential for the outer electrons.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; 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; ArgentinaIOP Publishing2005-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/22054Mitnik, Dario Marcelo; Miraglia, Jorge Esteban; Simple correlated wavefunctions for the K-shell electrons of neutral atoms; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 38; 18; 12-2005; 3325-33380953-4075CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1088/0953-4075/38/18/004info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-4075/38/18/004/metainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:51:11Zoai:ri.conicet.gov.ar:11336/22054instacron: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:34982025-09-03 09:51:11.314CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Simple correlated wavefunctions for the K-shell electrons of neutral atoms
title Simple correlated wavefunctions for the K-shell electrons of neutral atoms
spellingShingle Simple correlated wavefunctions for the K-shell electrons of neutral atoms
Mitnik, Dario Marcelo
Wavefunctions
title_short Simple correlated wavefunctions for the K-shell electrons of neutral atoms
title_full Simple correlated wavefunctions for the K-shell electrons of neutral atoms
title_fullStr Simple correlated wavefunctions for the K-shell electrons of neutral atoms
title_full_unstemmed Simple correlated wavefunctions for the K-shell electrons of neutral atoms
title_sort Simple correlated wavefunctions for the K-shell electrons of neutral atoms
dc.creator.none.fl_str_mv Mitnik, Dario Marcelo
Miraglia, Jorge Esteban
author Mitnik, Dario Marcelo
author_facet Mitnik, Dario Marcelo
Miraglia, Jorge Esteban
author_role author
author2 Miraglia, Jorge Esteban
author2_role author
dc.subject.none.fl_str_mv Wavefunctions
topic Wavefunctions
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Simple correlated wavefunctions considering two K-shell active electrons of neutral atoms from He to Xe are presented in this paper, describing a variational method subject to a local Hartree potential representing the presence of outer shell electrons. Three kinds of electron–electron correlation functions have been studied with rigorous observation of the exact behaviour of the wavefunctions 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, together with scaling laws with the nuclear charge for the variational parameters, are also analysed. We calculated the expansion of the functions in terms of bipolar spherical harmonics. Finally, comparisons are made with a more rigorous, fully quantal close-coupling method, which also includes the same Hartree potential for the outer electrons.
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 Simple correlated wavefunctions considering two K-shell active electrons of neutral atoms from He to Xe are presented in this paper, describing a variational method subject to a local Hartree potential representing the presence of outer shell electrons. Three kinds of electron–electron correlation functions have been studied with rigorous observation of the exact behaviour of the wavefunctions 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, together with scaling laws with the nuclear charge for the variational parameters, are also analysed. We calculated the expansion of the functions in terms of bipolar spherical harmonics. Finally, comparisons are made with a more rigorous, fully quantal close-coupling method, which also includes the same Hartree potential for the outer electrons.
publishDate 2005
dc.date.none.fl_str_mv 2005-12
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/11336/22054
Mitnik, Dario Marcelo; Miraglia, Jorge Esteban; Simple correlated wavefunctions for the K-shell electrons of neutral atoms; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 38; 18; 12-2005; 3325-3338
0953-4075
CONICET Digital
CONICET
url http://hdl.handle.net/11336/22054
identifier_str_mv Mitnik, Dario Marcelo; Miraglia, Jorge Esteban; Simple correlated wavefunctions for the K-shell electrons of neutral atoms; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 38; 18; 12-2005; 3325-3338
0953-4075
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-4075/38/18/004
info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-4075/38/18/004/meta
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
dc.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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 13.13397

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