Accurate spectroscopic characterization of ethyl mercaptan and dimethyl sulfide isotopologues: a route toward their astrophysical detection

Journal Article · Thu Nov 20 00:00:00 EST 2014 · Astrophysical Journal

DOI:https://doi.org/10.1088/0004-637X/796/1/50· OSTI ID:22369980

Puzzarini, C. ^[1]; Senent, M. L. ^[2]; Domínguez-Gómez, R. ^[3]; Carvajal, M. ^[4]; Hochlaf, M. ^[5]

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1. Dipartimento di Chimica, "Giacomo Ciamician," Università diBologna, Via F. Selmi 2, I-40126 Bologna (Italy)
2. Departamento de Química y Física Teóricas, Institsuto de Estructura de la Materia, IEM-C.S.I.C., Serrano 121, Madrid E-28006 (Spain)
3. Doctora Vinculada IEM-CSIC, Departamento de Ingeniería Civil, Cátedra de Química, E.U.I.T. Obras Públicas, Universidad Politécnica de Madrid (Spain)
4. Departamento de Física Aplicada, Facultad de Ciencias Experimentales, Unidad Asociada IEM-CSIC-U.Huelva, Universidad de Huelva, E-21071 Huelva (Spain)
5. Université Paris-Est, Laboratoire de Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 boulevard Descartes, F-77454 Marne-la-Vallée (France)

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.

• OSTI ID: 22369980
• Journal Information: Astrophysical Journal, Vol. 796, Issue 1; Other Information: Country of input: International Atomic Energy Agency (IAEA); ISSN 0004-637X
• Country of Publication: United States
• Language: English

Related Subjects

79 ASTROPHYSICS
COSMOLOGY AND ASTRONOMY
ACCURACY
ASTROPHYSICS
CATALOGS
COMPARATIVE EVALUATIONS
COMPUTERIZED SIMULATION
DETECTION
DIMETHYL SULFIDE
ELEMENT ABUNDANCE
INTERSTELLAR SPACE
MOLECULES