RT info:eu-repo/semantics/article
T1 Structure and Spectroscopic Signatures of Interstellar Sodium Isocyanate Isomers
A1 Ortega, Pablo
A1 Barrientos Benito, María Carmen
A1 Redondo Cristóbal, María del Pilar
A1 Largo Cabrerizo, Antonio
A1 Alonso Hernández, José Luis
A1 Sanz Novo, Miguel
K1 Astrochemistry (75)
K1 Interstellar medium (847)
K1 Molecular data (2259)
K1 Computational methods (1965)
AB The investigation of metal-containing interstellar molecules stands as a prolific field for current astrochemicalresearch. However, the search for many of these systems in the interstellar medium has remained inaccessible todate due to the lack of preliminary spectroscopic data. In this context, pioneering theoretical studies have inspiredquantum chemists to study new appealing candidates to enable their subsequent search in space. The aim of thisstudy is to provide high-level theoretical spectroscopic signatures of the tetratomic system [Na, N, C, O]. We haveperformed a thorough exploration of its potential energy surface employing different state-of-the-art quantumchemical methods and nine different species have been characterized. Moreover, we have evaluated the stability ofthe most stable isomers against dissociation and explored their main isomerization processes. We therefore suggestsodium isocyanate (NaNCO,1Σ) and sodium cyanate, (NaOCN, 1Σ) as the most relevant candidates for laboratoryand interstellar detection. To aid in their eventual spectral search by means of rotational spectroscopy, we report acomplete set of the required spectroscopic parameters including the nuclear quadrupole coupling constants, whichare needed to interpret their complex hyperfine structure. NaNCO and NaOCN present exceptionally high values ofthe electric dipole moment (11.4 and 13.6 Debyes, respectively at the CCSD(T,rw)/aug-cc-pVTZ level), whichstrongly support to perform an eventual radio astronomical search. Furthermore, both isomers exhibit rather smallvibrational frequencies, which indicates that these species are certainly floppy molecules.
PB American Astronomical Society
SN 0004-637X
YR 2022
FD 2022
LK https://uvadoc.uva.es/handle/10324/65167
UL https://uvadoc.uva.es/handle/10324/65167
LA eng
NO The Astrophysical Journal, 941:40 (11pp), 2022 December 10
NO Producción Científica
DS UVaDOC
RD 19-nov-2024