Artículo

Theoretical Study of the Electronic Spectrum of Disulfur Monoxide

Cobos, Carlos JorgeIcon ; Croce, Adela EsterIcon
Fecha de publicación: 04/2014
Editorial: Verlag Z Naturforsch
Revista: Zeitschrift Fur Naturforschung A: Journal Of Physical Sciences
ISSN: 0932-0784
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

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
Palabras clave: S2o , Absorption Spectra , Td-Dft , E0m-Ccsd
 
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/5172
DOI: http://dx.doi.org/ 10.5560/ZNA.2014-0009
URL: http://www.znaturforsch.com/aa/v69a/69a0215.htm
URL: http://www.degruyter.com/view/j/zna.2014.69.issue-5-6/zna.2014-0009/zna.2014-000
DOI: http://dx.doi.org/10.5560/ZNA.2014-0009
Colecciones
Articulos(INIFTA)
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Citación
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
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