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.

C. Puzzarini, M. L. Senent, R. Domínguez-Gómez, M. Carvajal, M. Hochlaf, M. Mogren Al-Mogren (2014). ACCURATE SPECTROSCOPIC CHARACTERIZATION OF ETHYL MERCAPTAN AND DIMETHYL SULFIDE ISOTOPOLOGUES: A ROUTE TOWARD THEIR ASTROPHYSICAL DETECTION. THE ASTROPHYSICAL JOURNAL, 796, 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.
2014
C. Puzzarini, M. L. Senent, R. Domínguez-Gómez, M. Carvajal, M. Hochlaf, M. Mogren Al-Mogren (2014). ACCURATE SPECTROSCOPIC CHARACTERIZATION OF ETHYL MERCAPTAN AND DIMETHYL SULFIDE ISOTOPOLOGUES: A ROUTE TOWARD THEIR ASTROPHYSICAL DETECTION. THE ASTROPHYSICAL JOURNAL, 796, 50/1-50/11 [10.1088/0004-637X/796/1/50].
C. Puzzarini;M. L. Senent;R. Domínguez-Gómez;M. Carvajal;M. Hochlaf;M. Mogren Al-Mogren
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/373613
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