Profiling C4N radicals of astrophysical interest

• Verfasst von: Bâldea, Ioan [VerfasserIn]
• Titel: Profiling C4N radicals of astrophysical interest
• Verf.angabe: Ioan Bâldea
• E-Jahr: 2020
• Jahr: 14 February 2020
• Umfang: 5 S.
• Teil: volume:493
• Teil: year:2020
• Teil: number:2
• Teil: pages:2506-2510
• Teil: extent:5
• Fussnoten: Gesehen am 03.12.2020 ; Im Titel ist die Ziffer "4" tiefgestellt
• Titel Quelle: Enthalten in: Royal Astronomical SocietyMonthly notices of the Royal Astronomical Society
• Ort Quelle: Oxford : Oxford Univ. Press, 1827
• Jahr Quelle: 2020
• Band/Heft Quelle: 493(2020), 2, Seite 2506-2510
• ISSN Quelle: 1365-2966
• DOI: doi:10.1093/mnras/staa455
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1741916933

Abstract

ABSTRACT. Based on a theoretical study of neutral, anion, and cation C4N chains, we suggest that this molecular species can still be observed in space. We analyse the dependence on n of the enthalpies of formation across the CnN family and present possible chemical pathways of C4N production, which are not only exoenergetic but also barrierless. To further assist astronomical observation, we report estimates obtained at the CCSD(T) level of theory for astrophysically and astrochemically relevant properties. These include structural and chemical data, dipole moments, vibrational frequencies, rotational and centrifugal distortion constants as well as electron affinity, ionization potential, and related chemical reactivity indices. Our results indicate that anion chains can be easily detected in space than neutral chains; C4N− possesses a smaller enthalpy of formation and a substantially larger dipole moment than C4N0⁠.