Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion

Autores
Fernández, Francisco Marcelo; Garcia, Javier
Año de publicación
2021
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Potential energy curves of the hydrogen molecular ion in the Born-Oppenheimer approximation are computed by means of the Riccati-Padé method (RPM). The convergence properties of the method are analysed for different states. The equilibrium internuclear distance, as well as the corresponding electronic plus nuclear energy, and the associated separation constants, are computed to 40 digits of accuracy for several bound states. For the ground state the same parameters are computed with more than 100 digits of accuracy. Additional benchmark values of the electronic energy at different internuclear distances are given for several additional states. The software implementation of the RPM is given under a free software license. The results obtained in the present work are the most accurate available so far, and further additional benchmarks are made available through the software provided.
Fil: Fernández, Francisco Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Garcia, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Materia
AB INITIO CALCULATIONS
BOUND STATES
ELECTRONIC STRUCTURE
HYDROGEN MOLECULAR ION
RICCATI-PADÉ METHOD
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/212026
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/212026
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Highly Accurate Potential Energy Curves for the Hydrogen Molecular IonFernández, Francisco MarceloGarcia, JavierAB INITIO CALCULATIONSBOUND STATESELECTRONIC STRUCTUREHYDROGEN MOLECULAR IONRICCATI-PADÉ METHODhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Potential energy curves of the hydrogen molecular ion in the Born-Oppenheimer approximation are computed by means of the Riccati-Padé method (RPM). The convergence properties of the method are analysed for different states. The equilibrium internuclear distance, as well as the corresponding electronic plus nuclear energy, and the associated separation constants, are computed to 40 digits of accuracy for several bound states. For the ground state the same parameters are computed with more than 100 digits of accuracy. Additional benchmark values of the electronic energy at different internuclear distances are given for several additional states. The software implementation of the RPM is given under a free software license. The results obtained in the present work are the most accurate available so far, and further additional benchmarks are made available through the software provided.Fil: Fernández, Francisco Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Garcia, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaJohn Wiley & Sons2021-09info: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/11336/212026Fernández, Francisco Marcelo; Garcia, Javier; Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion; John Wiley & Sons; ChemistrySelect; 6; 35; 9-2021; 9527-95342365-6549CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/arxiv/https://arxiv.org/abs/2107.01228v1info:eu-repo/semantics/altIdentifier/url/https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202102509info:eu-repo/semantics/altIdentifier/doi/10.1002/slct.202102509info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:03:40Zoai:ri.conicet.gov.ar:11336/212026instacron: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 15:03:40.735CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion
title Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion
spellingShingle Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion
Fernández, Francisco Marcelo
AB INITIO CALCULATIONS
BOUND STATES
ELECTRONIC STRUCTURE
HYDROGEN MOLECULAR ION
RICCATI-PADÉ METHOD
title_short Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion
title_full Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion
title_fullStr Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion
title_full_unstemmed Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion
title_sort Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion
dc.creator.none.fl_str_mv Fernández, Francisco Marcelo
Garcia, Javier
author Fernández, Francisco Marcelo
author_facet Fernández, Francisco Marcelo
Garcia, Javier
author_role author
author2 Garcia, Javier
author2_role author
dc.subject.none.fl_str_mv AB INITIO CALCULATIONS
BOUND STATES
ELECTRONIC STRUCTURE
HYDROGEN MOLECULAR ION
RICCATI-PADÉ METHOD
topic AB INITIO CALCULATIONS
BOUND STATES
ELECTRONIC STRUCTURE
HYDROGEN MOLECULAR ION
RICCATI-PADÉ METHOD
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Potential energy curves of the hydrogen molecular ion in the Born-Oppenheimer approximation are computed by means of the Riccati-Padé method (RPM). The convergence properties of the method are analysed for different states. The equilibrium internuclear distance, as well as the corresponding electronic plus nuclear energy, and the associated separation constants, are computed to 40 digits of accuracy for several bound states. For the ground state the same parameters are computed with more than 100 digits of accuracy. Additional benchmark values of the electronic energy at different internuclear distances are given for several additional states. The software implementation of the RPM is given under a free software license. The results obtained in the present work are the most accurate available so far, and further additional benchmarks are made available through the software provided.
Fil: Fernández, Francisco Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Garcia, Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
description Potential energy curves of the hydrogen molecular ion in the Born-Oppenheimer approximation are computed by means of the Riccati-Padé method (RPM). The convergence properties of the method are analysed for different states. The equilibrium internuclear distance, as well as the corresponding electronic plus nuclear energy, and the associated separation constants, are computed to 40 digits of accuracy for several bound states. For the ground state the same parameters are computed with more than 100 digits of accuracy. Additional benchmark values of the electronic energy at different internuclear distances are given for several additional states. The software implementation of the RPM is given under a free software license. The results obtained in the present work are the most accurate available so far, and further additional benchmarks are made available through the software provided.
publishDate 2021
dc.date.none.fl_str_mv 2021-09
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/11336/212026
Fernández, Francisco Marcelo; Garcia, Javier; Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion; John Wiley & Sons; ChemistrySelect; 6; 35; 9-2021; 9527-9534
2365-6549
CONICET Digital
CONICET
url http://hdl.handle.net/11336/212026
identifier_str_mv Fernández, Francisco Marcelo; Garcia, Javier; Highly Accurate Potential Energy Curves for the Hydrogen Molecular Ion; John Wiley & Sons; ChemistrySelect; 6; 35; 9-2021; 9527-9534
2365-6549
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/arxiv/https://arxiv.org/abs/2107.01228v1
info:eu-repo/semantics/altIdentifier/url/https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202102509
info:eu-repo/semantics/altIdentifier/doi/10.1002/slct.202102509
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv John Wiley & Sons
publisher.none.fl_str_mv John Wiley & Sons
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 13.22299

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