Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC

Autores
Caputo, Maria Cristina; Ferraro, Marta Beatriz; Lazzeretti, Paolo
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A procedure, based on a continuous transformation of the origin of the (quantum mechanical) current density that sets the diamagnetic contribution to zero (CTOCD-DZ) all over the molecular domain, is applied to determine shielding polarizabilities to first order in a perturbing electric field. In any calculations relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed, all the components of the CTOCD-DZ magnetic shielding polarizability are origin independent, and the constraints for charge and current conservation are exactly satisfied. The effects of a static uniform electric field on the nuclear magnetic resonance (NMR) shielding of H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC molecules have been investigated within the CTOCD-DZ method, and compared with the conventional results evaluated via the same basis sets, and with theoretical results taken from the literature. © 2000 American Institute of Physics.
Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Ferraro, Marta Beatriz. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Lazzeretti, Paolo. Universita Degli Studi Di Modena E Reggio Emilia; . Universita Degli Studi Di Modena E Reggio Emilia; Italia
Materia
Ctocd
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:11336/54766
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/54766
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNCCaputo, Maria CristinaFerraro, Marta BeatrizLazzeretti, PaoloCtocdShieldingPolarizabilitieshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A procedure, based on a continuous transformation of the origin of the (quantum mechanical) current density that sets the diamagnetic contribution to zero (CTOCD-DZ) all over the molecular domain, is applied to determine shielding polarizabilities to first order in a perturbing electric field. In any calculations relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed, all the components of the CTOCD-DZ magnetic shielding polarizability are origin independent, and the constraints for charge and current conservation are exactly satisfied. The effects of a static uniform electric field on the nuclear magnetic resonance (NMR) shielding of H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC molecules have been investigated within the CTOCD-DZ method, and compared with the conventional results evaluated via the same basis sets, and with theoretical results taken from the literature. © 2000 American Institute of Physics.Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Ferraro, Marta Beatriz. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Lazzeretti, Paolo. Universita Degli Studi Di Modena E Reggio Emilia; . Universita Degli Studi Di Modena E Reggio Emilia; ItaliaAmerican Institute of Physics2000-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/54766Caputo, Maria Cristina; Ferraro, Marta Beatriz; Lazzeretti, Paolo; Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC; American Institute of Physics; Journal of Chemical Physics; 112; 14; 4-2000; 6141-61510021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.481215info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/abs/10.1063/1.481215info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:24:15Zoai:ri.conicet.gov.ar:11336/54766instacron: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 14:24:16.257CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC
title Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC
spellingShingle Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC
Caputo, Maria Cristina
Ctocd
Shielding
Polarizabilities
title_short Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC
title_full Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC
title_fullStr Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC
title_full_unstemmed Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC
title_sort Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC
dc.creator.none.fl_str_mv Caputo, Maria Cristina
Ferraro, Marta Beatriz
Lazzeretti, Paolo
author Caputo, Maria Cristina
author_facet Caputo, Maria Cristina
Ferraro, Marta Beatriz
Lazzeretti, Paolo
author_role author
author2 Ferraro, Marta Beatriz
Lazzeretti, Paolo
author2_role author
author
dc.subject.none.fl_str_mv Ctocd
Shielding
Polarizabilities
topic Ctocd
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 a continuous transformation of the origin of the (quantum mechanical) current density that sets the diamagnetic contribution to zero (CTOCD-DZ) all over the molecular domain, is applied to determine shielding polarizabilities to first order in a perturbing electric field. In any calculations relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed, all the components of the CTOCD-DZ magnetic shielding polarizability are origin independent, and the constraints for charge and current conservation are exactly satisfied. The effects of a static uniform electric field on the nuclear magnetic resonance (NMR) shielding of H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC molecules have been investigated within the CTOCD-DZ method, and compared with the conventional results evaluated via the same basis sets, and with theoretical results taken from the literature. © 2000 American Institute of Physics.
Fil: Caputo, Maria Cristina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Ferraro, Marta Beatriz. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Lazzeretti, Paolo. Universita Degli Studi Di Modena E Reggio Emilia; . Universita Degli Studi Di Modena E Reggio Emilia; Italia
description A procedure, based on a continuous transformation of the origin of the (quantum mechanical) current density that sets the diamagnetic contribution to zero (CTOCD-DZ) all over the molecular domain, is applied to determine shielding polarizabilities to first order in a perturbing electric field. In any calculations relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed, all the components of the CTOCD-DZ magnetic shielding polarizability are origin independent, and the constraints for charge and current conservation are exactly satisfied. The effects of a static uniform electric field on the nuclear magnetic resonance (NMR) shielding of H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC molecules have been investigated within the CTOCD-DZ method, and compared with the conventional results evaluated via the same basis sets, and with theoretical results taken from the literature. © 2000 American Institute of Physics.
publishDate 2000
dc.date.none.fl_str_mv 2000-04
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/11336/54766
Caputo, Maria Cristina; Ferraro, Marta Beatriz; Lazzeretti, Paolo; Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC; American Institute of Physics; Journal of Chemical Physics; 112; 14; 4-2000; 6141-6151
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/54766
identifier_str_mv Caputo, Maria Cristina; Ferraro, Marta Beatriz; Lazzeretti, Paolo; Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC; American Institute of Physics; Journal of Chemical Physics; 112; 14; 4-2000; 6141-6151
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.481215
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/abs/10.1063/1.481215
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 American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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_ 1846082662962298880
score 13.22299

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