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Detectable organosulfur compounds

AutorSenent, María Luisa ; Domínguez Gómez, R. ; Carvajal, M.; Hochlaf, M.
Fecha de publicación2014
CitaciónThe 23rd International Conference on High Resolution Molecular Spectroscopy Bologna, Italy, September 2-6, 2014
ResumenSulfur represents a copious interstellar element, although its relative abundance with respect to oxygen (S/O ratio) has been estimated to be ~1/42. The first discovered sulfur molecules, carbon monosulfide (CS) and carbonyl sulfide (OCS), were detected in 1971. Hot Molecular Cores present rich sulfur chemistry [1]. It is generally accepted that H2S (1972) is a key interstellar molecule that it is formed in the ice mantles and later on, it is evaporated and reacts to form oxides such as SO and SO2 [2-3]. In recent astrochemical models, sulfur compounds are considered ideal species to describe the chemical evolution of the sources. Some species such as thioformaldehyde or SCH3+ plays important roles [1]. Although organosulfur compounds are observed in molecular clouds, a unique non-rigid molecule containing sulfur has been definitely detected. It is methyl mercaptan (or thiomethanol) discovered in Sgr B2 in 1979 [4]. With the exception of some tentative detections of thioethanol, not more molecules have been observed. However, given the capabilities of the new observatories, some sulfur non-rigid molecules are listed as detectable species and various laboratories are working in their characterization trying to measure their rotational spectra. We present some preliminary results of the characterization of dimethylsulfur, thioethanol and HCODCH3 and HCSOCH3 and some isomers and fragments using highly correlated ab initio methods. Non-rigid properties relevant for microwave spectrum assignments, such as internal rotation barriers, internal rotation potential energy surfaces and energy levels and sublevels are shown.
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