Evaluation of two-center, two-electron integrals

Autores
Ferrón, Alejandro; Serra, Pablo
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present a new analytic treatment of two-electron integrals over two-center integrals including correlation (interelectronic distance) explicitly in the wave function. All the integrals needed for the evaluation of the matrix elements of any diatomic two-electron molecule are obtained as analytic recursion expressions. As an application of this method in molecular physics, we calculate the value of the ground-state energy and equilibrium internuclear distance of the hydrogen molecule in the Born-Oppenheimer approximation.
Fil: Ferrón, Alejandro. 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: Serra, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Materia
Two-center two-electron systems
Exact calculations
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:11336/132300
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Evaluation of two-center, two-electron integralsFerrón, AlejandroSerra, PabloTwo-center two-electron systemsExact calculationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We present a new analytic treatment of two-electron integrals over two-center integrals including correlation (interelectronic distance) explicitly in the wave function. All the integrals needed for the evaluation of the matrix elements of any diatomic two-electron molecule are obtained as analytic recursion expressions. As an application of this method in molecular physics, we calculate the value of the ground-state energy and equilibrium internuclear distance of the hydrogen molecule in the Born-Oppenheimer approximation.Fil: Ferrón, Alejandro. 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: Serra, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaAmerican Chemical Society2006-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/132300Ferrón, Alejandro; Serra, Pablo; Evaluation of two-center, two-electron integrals; American Chemical Society; Journal of Chemical Theory and Computation; 2; 2; 12-2006; 306-3111549-96181549-9626CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/ct0502662info:eu-repo/semantics/altIdentifier/doi/10.1021/ct0502662info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:43:21Zoai:ri.conicet.gov.ar:11336/132300instacron: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:34982025-10-15 14:43:21.871CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Evaluation of two-center, two-electron integrals
title Evaluation of two-center, two-electron integrals
spellingShingle Evaluation of two-center, two-electron integrals
Ferrón, Alejandro
Two-center two-electron systems
Exact calculations
title_short Evaluation of two-center, two-electron integrals
title_full Evaluation of two-center, two-electron integrals
title_fullStr Evaluation of two-center, two-electron integrals
title_full_unstemmed Evaluation of two-center, two-electron integrals
title_sort Evaluation of two-center, two-electron integrals
dc.creator.none.fl_str_mv Ferrón, Alejandro
Serra, Pablo
author Ferrón, Alejandro
author_facet Ferrón, Alejandro
Serra, Pablo
author_role author
author2 Serra, Pablo
author2_role author
dc.subject.none.fl_str_mv Two-center two-electron systems
Exact calculations
topic Two-center two-electron systems
Exact calculations
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 a new analytic treatment of two-electron integrals over two-center integrals including correlation (interelectronic distance) explicitly in the wave function. All the integrals needed for the evaluation of the matrix elements of any diatomic two-electron molecule are obtained as analytic recursion expressions. As an application of this method in molecular physics, we calculate the value of the ground-state energy and equilibrium internuclear distance of the hydrogen molecule in the Born-Oppenheimer approximation.
Fil: Ferrón, Alejandro. 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: Serra, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
description We present a new analytic treatment of two-electron integrals over two-center integrals including correlation (interelectronic distance) explicitly in the wave function. All the integrals needed for the evaluation of the matrix elements of any diatomic two-electron molecule are obtained as analytic recursion expressions. As an application of this method in molecular physics, we calculate the value of the ground-state energy and equilibrium internuclear distance of the hydrogen molecule in the Born-Oppenheimer approximation.
publishDate 2006
dc.date.none.fl_str_mv 2006-12
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/11336/132300
Ferrón, Alejandro; Serra, Pablo; Evaluation of two-center, two-electron integrals; American Chemical Society; Journal of Chemical Theory and Computation; 2; 2; 12-2006; 306-311
1549-9618
1549-9626
CONICET Digital
CONICET
url http://hdl.handle.net/11336/132300
identifier_str_mv Ferrón, Alejandro; Serra, Pablo; Evaluation of two-center, two-electron integrals; American Chemical Society; Journal of Chemical Theory and Computation; 2; 2; 12-2006; 306-311
1549-9618
1549-9626
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/ct0502662
info:eu-repo/semantics/altIdentifier/doi/10.1021/ct0502662
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
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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
_version_ 1846082938833207296
score 12.891075

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