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...
Guardado en:
| Autores principales: | , |
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| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2014
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/85039 |
| Aporte de: |
| 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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