Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions

Autores
Gómez, Carlos Anselmo; Provasi, Patricio Federico; Aucar, Gustavo Adolfo
Año de publicación
2003
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Some non-singlet quasi-instabilities (QIs) cases that arise in the calculation of NMR-Jparameters are analyzed within response theory. The relationship between ‘very close to zero’ eigenvalues of the principal propagator and the rate of convergency for specific coupling pathways is shown by a power series implemented to calculate the principal propagator matrix. A natural criterion for the analysis of the stability problem emerges from that series. This is more general and accurate compared with previous proposals. Its relationship with π-type molecular orbitals is given. We present an alternative scheme to minimize the effects of non-singlet QIs in such a way that the NMR-J parameters become close to the best theoretical calculations for H2CX (X=CH2, NH and O).
Fil: Gómez, Carlos Anselmo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina
Materia
Quasi Instability
Propagator Matrix
Random Phase Level of Approach
Nmr-J Parameter
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:11336/22292
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutionsGómez, Carlos AnselmoProvasi, Patricio FedericoAucar, Gustavo AdolfoQuasi InstabilityPropagator MatrixRandom Phase Level of ApproachNmr-J Parameterhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Some non-singlet quasi-instabilities (QIs) cases that arise in the calculation of NMR-Jparameters are analyzed within response theory. The relationship between ‘very close to zero’ eigenvalues of the principal propagator and the rate of convergency for specific coupling pathways is shown by a power series implemented to calculate the principal propagator matrix. A natural criterion for the analysis of the stability problem emerges from that series. This is more general and accurate compared with previous proposals. Its relationship with π-type molecular orbitals is given. We present an alternative scheme to minimize the effects of non-singlet QIs in such a way that the NMR-J parameters become close to the best theoretical calculations for H2CX (X=CH2, NH and O).Fil: Gómez, Carlos Anselmo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; ArgentinaElsevier Science2003-01info: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/11336/22292Gómez, Carlos Anselmo; Provasi, Patricio Federico; Aucar, Gustavo Adolfo; Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions; Elsevier Science; Journal of Molecular Structure Theochem; 620; 2-3; 1-2003; 149-1560166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0166128002005924info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(02)00592-4info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-03-31T15:19:56Zoai:ri.conicet.gov.ar:11336/22292instacron: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:34982026-03-31 15:19:57.007CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions
title Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions
spellingShingle Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions
Gómez, Carlos Anselmo
Quasi Instability
Propagator Matrix
Random Phase Level of Approach
Nmr-J Parameter
title_short Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions
title_full Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions
title_fullStr Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions
title_full_unstemmed Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions
title_sort Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions
dc.creator.none.fl_str_mv Gómez, Carlos Anselmo
Provasi, Patricio Federico
Aucar, Gustavo Adolfo
author Gómez, Carlos Anselmo
author_facet Gómez, Carlos Anselmo
Provasi, Patricio Federico
Aucar, Gustavo Adolfo
author_role author
author2 Provasi, Patricio Federico
Aucar, Gustavo Adolfo
author2_role author
author
dc.subject.none.fl_str_mv Quasi Instability
Propagator Matrix
Random Phase Level of Approach
Nmr-J Parameter
topic Quasi Instability
Propagator Matrix
Random Phase Level of Approach
Nmr-J Parameter
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Some non-singlet quasi-instabilities (QIs) cases that arise in the calculation of NMR-Jparameters are analyzed within response theory. The relationship between ‘very close to zero’ eigenvalues of the principal propagator and the rate of convergency for specific coupling pathways is shown by a power series implemented to calculate the principal propagator matrix. A natural criterion for the analysis of the stability problem emerges from that series. This is more general and accurate compared with previous proposals. Its relationship with π-type molecular orbitals is given. We present an alternative scheme to minimize the effects of non-singlet QIs in such a way that the NMR-J parameters become close to the best theoretical calculations for H2CX (X=CH2, NH and O).
Fil: Gómez, Carlos Anselmo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina
description Some non-singlet quasi-instabilities (QIs) cases that arise in the calculation of NMR-Jparameters are analyzed within response theory. The relationship between ‘very close to zero’ eigenvalues of the principal propagator and the rate of convergency for specific coupling pathways is shown by a power series implemented to calculate the principal propagator matrix. A natural criterion for the analysis of the stability problem emerges from that series. This is more general and accurate compared with previous proposals. Its relationship with π-type molecular orbitals is given. We present an alternative scheme to minimize the effects of non-singlet QIs in such a way that the NMR-J parameters become close to the best theoretical calculations for H2CX (X=CH2, NH and O).
publishDate 2003
dc.date.none.fl_str_mv 2003-01
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/11336/22292
Gómez, Carlos Anselmo; Provasi, Patricio Federico; Aucar, Gustavo Adolfo; Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions; Elsevier Science; Journal of Molecular Structure Theochem; 620; 2-3; 1-2003; 149-156
0166-1280
CONICET Digital
CONICET
url http://hdl.handle.net/11336/22292
identifier_str_mv Gómez, Carlos Anselmo; Provasi, Patricio Federico; Aucar, Gustavo Adolfo; Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions; Elsevier Science; Journal of Molecular Structure Theochem; 620; 2-3; 1-2003; 149-156
0166-1280
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0166128002005924
info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(02)00592-4
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 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 12.822162

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