Theoretical Study of the Electronic Spectrum of Disulfur Monoxide

Autores
Cobos, Carlos Jorge; Croce, Adela Ester
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The near ultraviolet-visible absorption spectrum of disulfur monoxide (S2O) has been theoreticallystudied by using the time-dependent density functional theory (TD-DFT) and the equation of motion coupled-cluster singles and doubles approach (EOM-CCSD) combined with the AUG-cc-PVQZ basis set. From this, analytical expressions for the absorption coefficient over the 250 ? 340 nm range are reported for the first time. The computed molecular structure and the vibrational frequencies for the ground and third electronically excited state S2O (C 1A′), responsible of the observed spectrum, are compared with available data
Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Croce, Adela Ester. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Materia
S2o
Absorption Spectra
Td-Dft
E0m-Ccsd
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:11336/5172
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical Study of the Electronic Spectrum of Disulfur MonoxideCobos, Carlos JorgeCroce, Adela EsterS2oAbsorption SpectraTd-DftE0m-Ccsdhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The near ultraviolet-visible absorption spectrum of disulfur monoxide (S2O) has been theoreticallystudied by using the time-dependent density functional theory (TD-DFT) and the equation of motion coupled-cluster singles and doubles approach (EOM-CCSD) combined with the AUG-cc-PVQZ basis set. From this, analytical expressions for the absorption coefficient over the 250 ? 340 nm range are reported for the first time. The computed molecular structure and the vibrational frequencies for the ground and third electronically excited state S2O (C 1A′), responsible of the observed spectrum, are compared with available dataFil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Croce, Adela Ester. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaVerlag Z Naturforsch2014-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5172Cobos, Carlos Jorge; Croce, Adela Ester; Theoretical Study of the Electronic Spectrum of Disulfur Monoxide; Verlag Z Naturforsch; Zeitschrift Fur Naturforschung A: Journal Of Physical Sciences; 69; 5-6; 4-2014; 215-2190932-0784enginfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/url/http://www.znaturforsch.com/aa/v69a/69a0215.htminfo:eu-repo/semantics/altIdentifier/url/http://www.degruyter.com/view/j/zna.2014.69.issue-5-6/zna.2014-0009/zna.2014-0009.xmlinfo:eu-repo/semantics/altIdentifier/doi/10.5560/ZNA.2014-0009info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:27:36Zoai:ri.conicet.gov.ar:11336/5172instacron: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 15:27:36.25CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical Study of the Electronic Spectrum of Disulfur Monoxide
title Theoretical Study of the Electronic Spectrum of Disulfur Monoxide
spellingShingle Theoretical Study of the Electronic Spectrum of Disulfur Monoxide
Cobos, Carlos Jorge
S2o
Absorption Spectra
Td-Dft
E0m-Ccsd
title_short Theoretical Study of the Electronic Spectrum of Disulfur Monoxide
title_full Theoretical Study of the Electronic Spectrum of Disulfur Monoxide
title_fullStr Theoretical Study of the Electronic Spectrum of Disulfur Monoxide
title_full_unstemmed Theoretical Study of the Electronic Spectrum of Disulfur Monoxide
title_sort Theoretical Study of the Electronic Spectrum of Disulfur Monoxide
dc.creator.none.fl_str_mv Cobos, Carlos Jorge
Croce, Adela Ester
author Cobos, Carlos Jorge
author_facet Cobos, Carlos Jorge
Croce, Adela Ester
author_role author
author2 Croce, Adela Ester
author2_role author
dc.subject.none.fl_str_mv S2o
Absorption Spectra
Td-Dft
E0m-Ccsd
topic S2o
Absorption Spectra
Td-Dft
E0m-Ccsd
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The near ultraviolet-visible absorption spectrum of disulfur monoxide (S2O) has been theoreticallystudied by using the time-dependent density functional theory (TD-DFT) and the equation of motion coupled-cluster singles and doubles approach (EOM-CCSD) combined with the AUG-cc-PVQZ basis set. From this, analytical expressions for the absorption coefficient over the 250 ? 340 nm range are reported for the first time. The computed molecular structure and the vibrational frequencies for the ground and third electronically excited state S2O (C 1A′), responsible of the observed spectrum, are compared with available data
Fil: Cobos, Carlos Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Croce, Adela Ester. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
description The near ultraviolet-visible absorption spectrum of disulfur monoxide (S2O) has been theoreticallystudied by using the time-dependent density functional theory (TD-DFT) and the equation of motion coupled-cluster singles and doubles approach (EOM-CCSD) combined with the AUG-cc-PVQZ basis set. From this, analytical expressions for the absorption coefficient over the 250 ? 340 nm range are reported for the first time. The computed molecular structure and the vibrational frequencies for the ground and third electronically excited state S2O (C 1A′), responsible of the observed spectrum, are compared with available data
publishDate 2014
dc.date.none.fl_str_mv 2014-04
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/11336/5172
Cobos, Carlos Jorge; Croce, Adela Ester; Theoretical Study of the Electronic Spectrum of Disulfur Monoxide; Verlag Z Naturforsch; Zeitschrift Fur Naturforschung A: Journal Of Physical Sciences; 69; 5-6; 4-2014; 215-219
0932-0784
url http://hdl.handle.net/11336/5172
identifier_str_mv Cobos, Carlos Jorge; Croce, Adela Ester; Theoretical Study of the Electronic Spectrum of Disulfur Monoxide; Verlag Z Naturforsch; Zeitschrift Fur Naturforschung A: Journal Of Physical Sciences; 69; 5-6; 4-2014; 215-219
0932-0784
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/url/http://www.znaturforsch.com/aa/v69a/69a0215.htm
info:eu-repo/semantics/altIdentifier/url/http://www.degruyter.com/view/j/zna.2014.69.issue-5-6/zna.2014-0009/zna.2014-0009.xml
info:eu-repo/semantics/altIdentifier/doi/10.5560/ZNA.2014-0009
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 Verlag Z Naturforsch
publisher.none.fl_str_mv Verlag Z Naturforsch
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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