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    Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/65170

    Título
    Hydroaluminum Isocyanide Isomers: Prediction of Spectroscopic Properties
    Autor
    Redondo Cristóbal, María del PilarAutoridad UVA Orcid
    Barrientos Benito, María CarmenAutoridad UVA Orcid
    Sanz Novo, MiguelAutoridad UVA
    Año del Documento
    2022
    Editorial
    American Astronomical Society.
    Descripción
    Producción Científica
    Documento Fuente
    The Astrophysical Journal, 928:69 (11pp), 2022 March 20
    Resumen
    Metal cyanides and isocyanides play a relevant role in the metal chemistry of the carbon-rich circumstellar envelope IRC+10216. It is thought that hydrometal cyanides/isocyanides could also be present in these environments; in fact, HMgNC has been detected in the same source that MgCN, MgNC, and AlNC. The aim of this work is to provide information about hydroaluminum cyanide/isocyanide. For this goal, a comprehensive analysis of the doublet and quartet potential energy surfaces of the [Al, C, H, N] system has been carried out. Different quantum chemistry methodologies from density functional theory to ab initio have been employed. For the [Al, C, H, N] isomers, the stability against dissociation and their interconversion processes have been analyzed. Our results show that the most relevant isomers from an experimental point of view are HAlCN and HAlNC. HAlNC has been found to be the most stable isomer followed by HAlCN, which is located at 1.59 kcal mol−1 (0.0689 eV) at the composite level. The interconversion process between HAlCN and HAlNC presents an energy barrier of 10.0 kcal mol−1 (5032 K) that makes this process not viable in the interstellar medium. We provide a complete set of relevant spectroscopic parameters for rotational spectroscopy for both HAlCN and HAlNC isomers using state-of-the-art quantum chemical computations, mandatory to guide an eventual laboratory or interstellar detection. Moreover, both isomers present sizable μa dipole moment components (3.7 and 3.3 D, respectively), which are large enough to enable a characterization by means of rotational spectroscopy, further increasing their interest as interstellar candidates.
    Palabras Clave
    Astrochemistry (75)
    Interstellar molecules (849)
    Molecular spectroscopy (2095)
    ISSN
    0004-637X
    Revisión por pares
    SI
    DOI
    10.3847/1538-4357/ac54a1
    Version del Editor
    https://doi.org/10.3847/1538-4357/ac54a1
    Propietario de los Derechos
    © 2022. The Author(s). Published by the American Astronomical Society.
    Idioma
    spa
    URI
    https://uvadoc.uva.es/handle/10324/65170
    Tipo de versión
    info:eu-repo/semantics/publishedVersion
    Derechos
    openAccess
    Aparece en las colecciones
    • DEP63 - Artículos de revista [322]
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    Nombre:
    2022-HAlCN-ApJ.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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