CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2

Autores
Caputo, Maria Cristina; Ferraro, Marta Beatriz; Ridruejo, Ezequiel
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A procedure based on formal annihilation of the diamagnetic contribution to the quantum mechanical electron current density, via a continuous transformation of its origin all over the molecular domain, CTOCD-DZ method, is applied for determining shielding polarizabilities to first-order in a perturbing electric field. Analytical expressions for the third-rank tensors have been implemented in the SYSMO suite of programs employing the coupled Hartree-Fock approach. In the limit of exact eigen functions to a model Hamiltonian, the CTOCD-DZ expressions reduce to conventional terms. In any calculation relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed, all the components of the magnetic shielding polarizabilities evaluated within these methods are origin independent. Test calculations have been carried out in N2, H2, HF, HCl, HCN and SH2 compounds. © 2000 Elsevier Science B.V.
Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Ferraro, Marta Beatriz. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Ridruejo, Ezequiel. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Materia
Coupled Hartree-Fock
Hamiltonian
Shielding Polarizabilities
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:11336/54732
Acceder
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spelling CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2Caputo, Maria CristinaFerraro, Marta BeatrizRidruejo, EzequielCoupled Hartree-FockHamiltonianShielding Polarizabilitieshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A procedure based on formal annihilation of the diamagnetic contribution to the quantum mechanical electron current density, via a continuous transformation of its origin all over the molecular domain, CTOCD-DZ method, is applied for determining shielding polarizabilities to first-order in a perturbing electric field. Analytical expressions for the third-rank tensors have been implemented in the SYSMO suite of programs employing the coupled Hartree-Fock approach. In the limit of exact eigen functions to a model Hamiltonian, the CTOCD-DZ expressions reduce to conventional terms. In any calculation relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed, all the components of the magnetic shielding polarizabilities evaluated within these methods are origin independent. Test calculations have been carried out in N2, H2, HF, HCl, HCN and SH2 compounds. © 2000 Elsevier Science B.V.Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Ferraro, Marta Beatriz. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Ridruejo, Ezequiel. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaElsevier Science2000-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/54732Caputo, Maria Cristina; Ferraro, Marta Beatriz; Ridruejo, Ezequiel; CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2; Elsevier Science; Journal of Molecular Structure Theochem; 501-502; 1-2000; 407-4180166-1280CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0166128099004522info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(99)00452-2info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:40:37Zoai:ri.conicet.gov.ar:11336/54732instacron: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 15:40:37.609CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
title CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
spellingShingle CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
Caputo, Maria Cristina
Coupled Hartree-Fock
Hamiltonian
Shielding Polarizabilities
title_short CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
title_full CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
title_fullStr CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
title_full_unstemmed CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
title_sort CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2
dc.creator.none.fl_str_mv Caputo, Maria Cristina
Ferraro, Marta Beatriz
Ridruejo, Ezequiel
author Caputo, Maria Cristina
author_facet Caputo, Maria Cristina
Ferraro, Marta Beatriz
Ridruejo, Ezequiel
author_role author
author2 Ferraro, Marta Beatriz
Ridruejo, Ezequiel
author2_role author
author
dc.subject.none.fl_str_mv Coupled Hartree-Fock
Hamiltonian
Shielding Polarizabilities
topic Coupled Hartree-Fock
Hamiltonian
Shielding Polarizabilities
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A procedure based on formal annihilation of the diamagnetic contribution to the quantum mechanical electron current density, via a continuous transformation of its origin all over the molecular domain, CTOCD-DZ method, is applied for determining shielding polarizabilities to first-order in a perturbing electric field. Analytical expressions for the third-rank tensors have been implemented in the SYSMO suite of programs employing the coupled Hartree-Fock approach. In the limit of exact eigen functions to a model Hamiltonian, the CTOCD-DZ expressions reduce to conventional terms. In any calculation relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed, all the components of the magnetic shielding polarizabilities evaluated within these methods are origin independent. Test calculations have been carried out in N2, H2, HF, HCl, HCN and SH2 compounds. © 2000 Elsevier Science B.V.
Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Ferraro, Marta Beatriz. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Ridruejo, Ezequiel. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
description A procedure based on formal annihilation of the diamagnetic contribution to the quantum mechanical electron current density, via a continuous transformation of its origin all over the molecular domain, CTOCD-DZ method, is applied for determining shielding polarizabilities to first-order in a perturbing electric field. Analytical expressions for the third-rank tensors have been implemented in the SYSMO suite of programs employing the coupled Hartree-Fock approach. In the limit of exact eigen functions to a model Hamiltonian, the CTOCD-DZ expressions reduce to conventional terms. In any calculation relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed, all the components of the magnetic shielding polarizabilities evaluated within these methods are origin independent. Test calculations have been carried out in N2, H2, HF, HCl, HCN and SH2 compounds. © 2000 Elsevier Science B.V.
publishDate 2000
dc.date.none.fl_str_mv 2000-01
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/11336/54732
Caputo, Maria Cristina; Ferraro, Marta Beatriz; Ridruejo, Ezequiel; CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2; Elsevier Science; Journal of Molecular Structure Theochem; 501-502; 1-2000; 407-418
0166-1280
CONICET Digital
CONICET
url http://hdl.handle.net/11336/54732
identifier_str_mv Caputo, Maria Cristina; Ferraro, Marta Beatriz; Ridruejo, Ezequiel; CTOCD-DZ shielding polarizabilities in a set of small molecules: N2, H2, HF, HCL, HCN and SH2; Elsevier Science; Journal of Molecular Structure Theochem; 501-502; 1-2000; 407-418
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/S0166128099004522
info:eu-repo/semantics/altIdentifier/doi/10.1016/S0166-1280(99)00452-2
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 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 13.22299

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