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Verfasst von:Bâldea, Ioan [VerfasserIn]   i
Titel:Long carbon-based chains of interstellar medium can have a triplet ground state
Titelzusatz:why is this important for astrochemistry?
Verf.angabe:Ioan Bâldea
E-Jahr:2019
Jahr:April 9, 2019
Umfang:10 S.
Fussnoten:Gesehen am 02.03.2020
Titel Quelle:Enthalten in: ACS earth and space chemistry
Ort Quelle:Washington, DC : ACS Publications, 2017
Jahr Quelle:2019
Band/Heft Quelle:3(2019), 5, Seite 863-872
ISSN Quelle:2472-3452
Abstract:The identification of linear carbon chain molecules in the interstellar medium (ISM) requires the correct assignment of their most stable isomers. Recent theoretical work on linear carbons done in the astrophysics/astronomy community claimed that out of the classes of linear carbon chains astronomically observed, all carbon-based chains with an even number of electrons possess singlet ground electronic states. Contrary to this view, we report here detailed DFT and CCSD(T) theoretical results demonstrating that the most stable isomer of the linear HC10N molecule is a triplet. Our study suggests that with a proper assignment of the electronic ground state, HC10N can still be identified in astronomical data, similar to the adjacent members HC9N and HC11N of the homologous HCnN series, which have long been reported in extraterrestrial media. The results presented in this paper are useful both for astrochemistry and for the general chemical science. The presently reported CCSD(T)-based values of the ionization and electron attachment energies can help further astrochemical modeling of the ISM. From a more general perspective, the results of this paper are interesting also because they provide important insight into the relationship between bond lengths and bond orders. We show that this relationship can be quantitatively described by means a simple analytic formula, which represents a modification of that proposed empirically by Pauling.
DOI:doi:10.1021/acsearthspacechem.9b00008
URL:Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.

Volltext: https://doi.org/10.1021/acsearthspacechem.9b00008
 DOI: https://doi.org/10.1021/acsearthspacechem.9b00008
Datenträger:Online-Ressource
Sprache:eng
K10plus-PPN:1691286974
Verknüpfungen:→ Zeitschrift

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