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...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2014 |
| País: | Argentina |
| Institución: | Universidad Nacional de La Plata |
| Repositorio: | SEDICI (UNLP) |
| Idioma: | inglés |
| OAI Identifier: | oai:sedici.unlp.edu.ar:10915/85039 |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/85039 |
| Access Level: | acceso abierto |
| Palabra clave: | Ciencias Exactas Absorption spectra EOM-CCSD TD-DFT |
| Sumario: | 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. |
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