Using state-of-the-art computational methodologies, we predict a set of reliable rotational and torsional parameters for ethyl mercaptan and dimethyl sulfide monosubstituted isotopologues. This includes rotational, quartic, and sextic centrifugal-distortion constants, torsional levels, and torsional splittings. The accuracy of the present data was assessed from a comparison to the available experimental data. Generally, our computed parameters should help in the characterization and the identification of these organo-sulfur molecules in laboratory settings and in the interstellar medium.
ACCURATE SPECTROSCOPIC CHARACTERIZATION OF ETHYL MERCAPTAN AND DIMETHYL SULFIDE ISOTOPOLOGUES: A ROUTE TOWARD THEIR ASTROPHYSICAL DETECTION / C. Puzzarini;M. L. Senent;R. Domínguez-Gómez;M. Carvajal;M. Hochlaf;M. Mogren Al-Mogren. - In: THE ASTROPHYSICAL JOURNAL. - ISSN 0004-637X. - STAMPA. - 796:(2014), pp. 50/1-50/11. [10.1088/0004-637X/796/1/50]
ACCURATE SPECTROSCOPIC CHARACTERIZATION OF ETHYL MERCAPTAN AND DIMETHYL SULFIDE ISOTOPOLOGUES: A ROUTE TOWARD THEIR ASTROPHYSICAL DETECTION
PUZZARINI, CRISTINA;
2014
Abstract
Using state-of-the-art computational methodologies, we predict a set of reliable rotational and torsional parameters for ethyl mercaptan and dimethyl sulfide monosubstituted isotopologues. This includes rotational, quartic, and sextic centrifugal-distortion constants, torsional levels, and torsional splittings. The accuracy of the present data was assessed from a comparison to the available experimental data. Generally, our computed parameters should help in the characterization and the identification of these organo-sulfur molecules in laboratory settings and in the interstellar medium.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
