skip to main content

SciTech ConnectSciTech Connect

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

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.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6]
  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)
  6. Chemistry Department, Faculty of Science, King Saud University, PO Box 2455, Riyadh 11451 (Saudi Arabia)
Publication Date:
OSTI Identifier:
22369980
Resource Type:
Journal Article
Resource Relation:
Journal Name: Astrophysical Journal; Journal Volume: 796; Journal Issue: 1; Other Information: Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; ACCURACY; ASTROPHYSICS; CATALOGS; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; DETECTION; DIMETHYL SULFIDE; ELEMENT ABUNDANCE; INTERSTELLAR SPACE; MOLECULES