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 theoretically studied 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 (C1A′), responsible of the observed spectrum, are compared with available data.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas - Materia
-
Ciencias Exactas
Absorption spectra
EOM-CCSD
TD-DFT - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/85039
Ver los metadatos del registro completo
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Theoretical study of the electronic spectrum of disulfur monoxideCobos, Carlos JorgeCroce, Adela EsterCiencias ExactasAbsorption spectraEOM-CCSDTD-DFTThe near ultraviolet-visible absorption spectrum of disulfur monoxide (S<SUB>2</SUB>O) has been theoretically studied 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 S<SUB>2</SUB>O (C<SUP>1</SUP>A′), responsible of the observed spectrum, are compared with available data.Facultad de Ciencias ExactasInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2014info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf215-219http://sedici.unlp.edu.ar/handle/10915/85039enginfo:eu-repo/semantics/altIdentifier/issn/0932-0784info:eu-repo/semantics/altIdentifier/doi/10.5560/ZNA.2014-0009info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-15T11:08:17Zoai:sedici.unlp.edu.ar:10915/85039Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-15 11:08:17.713SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| 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 Ciencias Exactas Absorption spectra EOM-CCSD TD-DFT |
| 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 |
Ciencias Exactas Absorption spectra EOM-CCSD TD-DFT |
| topic |
Ciencias Exactas Absorption spectra EOM-CCSD TD-DFT |
| dc.description.none.fl_txt_mv |
The near ultraviolet-visible absorption spectrum of disulfur monoxide (S<SUB>2</SUB>O) has been theoretically studied 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 S<SUB>2</SUB>O (C<SUP>1</SUP>A′), responsible of the observed spectrum, are compared with available data. Facultad de Ciencias Exactas Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas |
| description |
The near ultraviolet-visible absorption spectrum of disulfur monoxide (S<SUB>2</SUB>O) has been theoretically studied 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 S<SUB>2</SUB>O (C<SUP>1</SUP>A′), responsible of the observed spectrum, are compared with available data. |
| publishDate |
2014 |
| dc.date.none.fl_str_mv |
2014 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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publishedVersion |
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http://sedici.unlp.edu.ar/handle/10915/85039 |
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| dc.language.none.fl_str_mv |
eng |
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eng |
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info:eu-repo/semantics/altIdentifier/issn/0932-0784 info:eu-repo/semantics/altIdentifier/doi/10.5560/ZNA.2014-0009 |
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openAccess |
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http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
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