Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions

Autores
Amore, Paolo; Fernández, Francisco Marcelo
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic energy of the center of mass is subtracted from the molecular Hamiltonian operator in the variational process. The results for the simple model are remarkably accurate and show that the integration over the redundant cartesian coordinates leads to couplings among the internal ones.
Fil: Amore, Paolo. Universidad de Colima; México
Fil: Fernández, Francisco Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Materia
Non-Born-Oppenheimer Approximation
Scf
Simple Model
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:11336/4789
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/4789
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctionsAmore, PaoloFernández, Francisco MarceloNon-Born-Oppenheimer ApproximationScfSimple Modelhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic energy of the center of mass is subtracted from the molecular Hamiltonian operator in the variational process. The results for the simple model are remarkably accurate and show that the integration over the redundant cartesian coordinates leads to couplings among the internal ones.Fil: Amore, Paolo. Universidad de Colima; MéxicoFil: Fernández, Francisco Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaSpringer2012-12-29info: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/11336/4789Amore, Paolo; Fernández, Francisco Marcelo; Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions; Springer; Journal Of Mathematical Chemistry; 51; 3; 29-12-2012; 1023-10350259-9791enginfo:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007%2Fs10910-012-0133-4info:eu-repo/semantics/altIdentifier/url/http://arxiv.org/pdf/1112.2561v2.pdfinfo:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-012-0133-4info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:21:09Zoai:ri.conicet.gov.ar:11336/4789instacron: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:34982025-09-29 10:21:09.382CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
title Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
spellingShingle Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
Amore, Paolo
Non-Born-Oppenheimer Approximation
Scf
Simple Model
title_short Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
title_full Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
title_fullStr Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
title_full_unstemmed Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
title_sort Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions
dc.creator.none.fl_str_mv Amore, Paolo
Fernández, Francisco Marcelo
author Amore, Paolo
author_facet Amore, Paolo
Fernández, Francisco Marcelo
author_role author
author2 Fernández, Francisco Marcelo
author2_role author
dc.subject.none.fl_str_mv Non-Born-Oppenheimer Approximation
Scf
Simple Model
topic Non-Born-Oppenheimer Approximation
Scf
Simple Model
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic energy of the center of mass is subtracted from the molecular Hamiltonian operator in the variational process. The results for the simple model are remarkably accurate and show that the integration over the redundant cartesian coordinates leads to couplings among the internal ones.
Fil: Amore, Paolo. Universidad de Colima; México
Fil: Fernández, Francisco Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
description We analyse a nonadiabatic self-consistent field method by means of an exactly-solvable model. The method is based on nuclear and electronic orbitals that are functions of the cartesian coordinates in the laboratory-fixed frame. The kinetic energy of the center of mass is subtracted from the molecular Hamiltonian operator in the variational process. The results for the simple model are remarkably accurate and show that the integration over the redundant cartesian coordinates leads to couplings among the internal ones.
publishDate 2012
dc.date.none.fl_str_mv 2012-12-29
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/11336/4789
Amore, Paolo; Fernández, Francisco Marcelo; Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions; Springer; Journal Of Mathematical Chemistry; 51; 3; 29-12-2012; 1023-1035
0259-9791
url http://hdl.handle.net/11336/4789
identifier_str_mv Amore, Paolo; Fernández, Francisco Marcelo; Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions; Springer; Journal Of Mathematical Chemistry; 51; 3; 29-12-2012; 1023-1035
0259-9791
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007%2Fs10910-012-0133-4
info:eu-repo/semantics/altIdentifier/url/http://arxiv.org/pdf/1112.2561v2.pdf
info:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-012-0133-4
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 Springer
publisher.none.fl_str_mv Springer
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 13.070432

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