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    Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/65167

    Título
    Structure and Spectroscopic Signatures of Interstellar Sodium Isocyanate Isomers
    Autor
    Ortega, Pablo
    Barrientos Benito, María CarmenAutoridad UVA Orcid
    Redondo Cristóbal, María del PilarAutoridad UVA Orcid
    Largo Cabrerizo, AntonioAutoridad UVA Orcid
    Alonso Hernández, José LuisAutoridad UVA Orcid
    Sanz Novo, MiguelAutoridad UVA
    Año del Documento
    2022
    Editorial
    American Astronomical Society
    Descripción
    Producción Científica
    Documento Fuente
    The Astrophysical Journal, 941:40 (11pp), 2022 December 10
    Resumen
    The investigation of metal-containing interstellar molecules stands as a prolific field for current astrochemical research. However, the search for many of these systems in the interstellar medium has remained inaccessible to date due to the lack of preliminary spectroscopic data. In this context, pioneering theoretical studies have inspired quantum chemists to study new appealing candidates to enable their subsequent search in space. The aim of this study is to provide high-level theoretical spectroscopic signatures of the tetratomic system [Na, N, C, O]. We have performed a thorough exploration of its potential energy surface employing different state-of-the-art quantum chemical methods and nine different species have been characterized. Moreover, we have evaluated the stability of the most stable isomers against dissociation and explored their main isomerization processes. We therefore suggest sodium isocyanate (NaNCO,1Σ) and sodium cyanate, (NaOCN, 1Σ) as the most relevant candidates for laboratory and interstellar detection. To aid in their eventual spectral search by means of rotational spectroscopy, we report a complete set of the required spectroscopic parameters including the nuclear quadrupole coupling constants, which are needed to interpret their complex hyperfine structure. NaNCO and NaOCN present exceptionally high values of the electric dipole moment (11.4 and 13.6 Debyes, respectively at the CCSD(T,rw)/aug-cc-pVTZ level), which strongly support to perform an eventual radio astronomical search. Furthermore, both isomers exhibit rather small vibrational frequencies, which indicates that these species are certainly floppy molecules.
    Palabras Clave
    Astrochemistry (75)
    Interstellar medium (847)
    Molecular data (2259)
    Computational methods (1965)
    ISSN
    0004-637X
    Revisión por pares
    SI
    DOI
    10.3847/1538-4357/ac9f35
    Version del Editor
    https://doi.org/10.3847/1538-4357/ac9f35
    Propietario de los Derechos
    © 2022. The Author(s). Published by the American Astronomical Society.
    Idioma
    eng
    URI
    https://uvadoc.uva.es/handle/10324/65167
    Tipo de versión
    info:eu-repo/semantics/publishedVersion
    Derechos
    openAccess
    Aparece en las colecciones
    • DEP63 - Artículos de revista [324]
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    Nombre:
    Sanz-Novo_2022_ApJ_941_40.pdf
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    Attribution-NonCommercial-NoDerivatives 4.0 InternacionalLa licencia del ítem se describe como Attribution-NonCommercial-NoDerivatives 4.0 Internacional

    Universidad de Valladolid

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