Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry model

Autores
Gómez, Carlos A.; Provasi, Patricio Federico; Aucar, Gustavo Adolfo
Año de publicación
2002
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The implementation and calculation of the principal propagator matrix elements as a power's series are presented. The scheme is applied to singlet- and triplet-type properties at random phase approach (RPA) level of approximation. Its application to both the polarizability and the J-NMR spectroscopic parameter by using localized molecular orbitals shows (i) any element of the principal propagator matrix can be expressed as a series, (ii) each series has a different rate of convergence which depends on the type of property analyzed, the model compound and the relative magnitude of the first element of that series, (iii) the Pople–Santry model is related with the first element of each series, (iv) convergence also depends on stability conditions, and (v) this scheme can easily be applied to ab initio post-RPA calculation of molecular properties.
Fil: Gómez, Carlos A.. Universidad Nacional del Nordeste; Argentina
Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Centro de Ecología Aplicada del Litoral. Universidad Nacional del Nordeste. Centro de Ecología Aplicada del Litoral; Argentina
Materia
Propagators
Rpa
Principal Propagator Matrices
Pople–Santry Model
Response Molecular Properties
Power Series
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/28707
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/28707
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry modelGómez, Carlos A.Provasi, Patricio FedericoAucar, Gustavo AdolfoPropagatorsRpaPrincipal Propagator MatricesPople–Santry ModelResponse Molecular PropertiesPower Serieshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The implementation and calculation of the principal propagator matrix elements as a power's series are presented. The scheme is applied to singlet- and triplet-type properties at random phase approach (RPA) level of approximation. Its application to both the polarizability and the J-NMR spectroscopic parameter by using localized molecular orbitals shows (i) any element of the principal propagator matrix can be expressed as a series, (ii) each series has a different rate of convergence which depends on the type of property analyzed, the model compound and the relative magnitude of the first element of that series, (iii) the Pople–Santry model is related with the first element of each series, (iv) convergence also depends on stability conditions, and (v) this scheme can easily be applied to ab initio post-RPA calculation of molecular properties.Fil: Gómez, Carlos A.. Universidad Nacional del Nordeste; ArgentinaFil: Provasi, Patricio Federico. Universidad Nacional del Nordeste; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Centro de Ecología Aplicada del Litoral. Universidad Nacional del Nordeste. Centro de Ecología Aplicada del Litoral; ArgentinaElsevier Science2002-01info: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/11336/28707Gómez, Carlos A.; Provasi, Patricio Federico; Aucar, Gustavo Adolfo; Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry model; Elsevier Science; Journal Of Molecular Structure Theochem; 584; 1-3; 1-2002; 159-1680166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0166128002000155info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(02)00015-5info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-03-31T15:05:13Zoai:ri.conicet.gov.ar:11336/28707instacron: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 15:05:14.061CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry model
title Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry model
spellingShingle Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry model
Gómez, Carlos A.
Propagators
Rpa
Principal Propagator Matrices
Pople–Santry Model
Response Molecular Properties
Power Series
title_short Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry model
title_full Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry model
title_fullStr Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry model
title_full_unstemmed Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry model
title_sort Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry model
dc.creator.none.fl_str_mv Gómez, Carlos A.
Provasi, Patricio Federico
Aucar, Gustavo Adolfo
author Gómez, Carlos A.
author_facet Gómez, Carlos A.
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 Propagators
Rpa
Principal Propagator Matrices
Pople–Santry Model
Response Molecular Properties
Power Series
topic Propagators
Rpa
Principal Propagator Matrices
Pople–Santry Model
Response Molecular Properties
Power Series
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The implementation and calculation of the principal propagator matrix elements as a power's series are presented. The scheme is applied to singlet- and triplet-type properties at random phase approach (RPA) level of approximation. Its application to both the polarizability and the J-NMR spectroscopic parameter by using localized molecular orbitals shows (i) any element of the principal propagator matrix can be expressed as a series, (ii) each series has a different rate of convergence which depends on the type of property analyzed, the model compound and the relative magnitude of the first element of that series, (iii) the Pople–Santry model is related with the first element of each series, (iv) convergence also depends on stability conditions, and (v) this scheme can easily be applied to ab initio post-RPA calculation of molecular properties.
Fil: Gómez, Carlos A.. Universidad Nacional del Nordeste; Argentina
Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Centro de Ecología Aplicada del Litoral. Universidad Nacional del Nordeste. Centro de Ecología Aplicada del Litoral; Argentina
description The implementation and calculation of the principal propagator matrix elements as a power's series are presented. The scheme is applied to singlet- and triplet-type properties at random phase approach (RPA) level of approximation. Its application to both the polarizability and the J-NMR spectroscopic parameter by using localized molecular orbitals shows (i) any element of the principal propagator matrix can be expressed as a series, (ii) each series has a different rate of convergence which depends on the type of property analyzed, the model compound and the relative magnitude of the first element of that series, (iii) the Pople–Santry model is related with the first element of each series, (iv) convergence also depends on stability conditions, and (v) this scheme can easily be applied to ab initio post-RPA calculation of molecular properties.
publishDate 2002
dc.date.none.fl_str_mv 2002-01
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/11336/28707
Gómez, Carlos A.; Provasi, Patricio Federico; Aucar, Gustavo Adolfo; Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry model; Elsevier Science; Journal Of Molecular Structure Theochem; 584; 1-3; 1-2002; 159-168
0166-1280
CONICET Digital
CONICET
url http://hdl.handle.net/11336/28707
identifier_str_mv Gómez, Carlos A.; Provasi, Patricio Federico; Aucar, Gustavo Adolfo; Propagator matrices as matrices of power series. I: Its zeroth order and the Pople Santry model; Elsevier Science; Journal Of Molecular Structure Theochem; 584; 1-3; 1-2002; 159-168
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/https://www.sciencedirect.com/science/article/pii/S0166128002000155
info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(02)00015-5
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/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
_version_ 1861214262518611968
score 12.720982

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