Investigating Possible Dipole-Bound States of Cyanopolyynes: the Case for the C5N- Anion Detected in Interstellar Space.

Autor: Jerosimić S; University of Belgrade Faculty of Physical Chemistry: Univerzitet u Beogradu Fakultet za fizicku hemiju, Physical Chemistry, SERBIA., Milovanović M; University of Belgrade Faculty of Physical Chemistry: Univerzitet u Beogradu Fakultet za fizicku hemiju, Physical Chemistry, SERBIA., Mitić M; University of Belgrade Faculty of Physical Chemistry: Univerzitet u Beogradu Fakultet za fizicku hemiju, Physical Chemistry, SERBIA., Wester R; University of Innsbruck: Universitat Innsbruck, IonenPhysik, AUSTRIA., Gianturco F; Universität Innsbruck, IonenPhysik und Angewandte Physik, Technikerstrasse 25, A-6020, Innsbruck, AUSTRIA.
Jazyk: angličtina
Zdroj: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2023 Aug 16, pp. e202300248. Date of Electronic Publication: 2023 Aug 16.
DOI: 10.1002/cphc.202300248
Abstrakt: We present quantum structure calculations aimed at demon- strating the possible existence of dipole-bound states (DBS) for the anion C5N-, a species already detected in the Inter- stellar medium (ISM). The positive demonstration of DBS existence using ab initio studies is an important step to- ward elucidating possible pathways for the formation of the more tightly bound valence bound states (VBS) in envi- ronments where free electrons from starlight ionization pro- cesses are known to be available to interact with the radical partner of the title molecule. Our current calculations show that such DBS states can exist in C5N-, in agreement with what we had previously found for the smaller cyanopolyyne in the series: the C3N- anion. The predicted binding en- ergies which we found are 3 and 9 cm-1 for the 1Σ+ and 3Σ+ DBS, respectively. Furthermore, equilibrium geome- tries, equilibrium rotational constants, electric dipole mo- ments, and relative electronic energies were determined for the ground anion X1Σ+ and the two lowest electronic states of the parent neutral, X2Σ+ and A2Π.
(© 2023 Wiley-VCH GmbH.)
Databáze: MEDLINE
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