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Theoretical Study of the Electronic Spectrum of Disulfur Monoxide
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Carlos J. Cobos
Published/Copyright:
June 2, 2014
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 (C 1Aʹ), responsible of the observed spectrum, are compared with available data.
Received: 2013-10-29
Revised: 2014-2-5
Published Online: 2014-6-2
Published in Print: 2014-6-1
© 1946 – 2014: Verlag der Zeitschrift für Naturforschung
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Articles in the same Issue
- Invariance, Conservation Laws, and Exact Solutions of the Nonlinear Cylindrical Fin Equation
- Influence of Wall Properties on the Peristaltic Flow of a Nanofluid in View of the Exact Solutions: Comparisons with Homotopy Analysis Method
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