Theoretical study of the electronic spectrum of disulfur monoxide

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...

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Detalles Bibliográficos
Autores principales: Cobos, Carlos Jorge, Croce, Adela Ester
Formato: Articulo
Lenguaje:Inglés
Publicado: 2014
Materias:
Ciencias Exactas
Absorption spectra
EOM-CCSD
TD-DFT
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/85039
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-85039
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Absorption spectra
EOM-CCSD
TD-DFT
spellingShingle Ciencias Exactas
Absorption spectra
EOM-CCSD
TD-DFT
Cobos, Carlos Jorge
Croce, Adela Ester
Theoretical study of the electronic spectrum of disulfur monoxide
topic_facet Ciencias Exactas
Absorption spectra
EOM-CCSD
TD-DFT
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.
format Articulo
Articulo
author Cobos, Carlos Jorge
Croce, Adela Ester
author_facet Cobos, Carlos Jorge
Croce, Adela Ester
author_sort Cobos, Carlos Jorge
title Theoretical study of the electronic spectrum of disulfur monoxide
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
publishDate 2014
url http://sedici.unlp.edu.ar/handle/10915/85039
work_keys_str_mv AT coboscarlosjorge theoreticalstudyoftheelectronicspectrumofdisulfurmonoxide
AT croceadelaester theoreticalstudyoftheelectronicspectrumofdisulfurmonoxide
bdutipo_str Repositorios
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