Rotational and high-resolution infrared spectrum of HC${}_3$N: global ro-vibrational analysis and improved line catalogue for astrophysical observations

Abstract

HC${}_3$N is an ubiquitous molecule in interstellar environments, from external galaxies, to Galactic interstellar clouds, star forming regions, and planetary atmospheres. Observations of its rotational and vibrational transitions provide important information on the physical and chemical structure of the above environments. We present the most complete global analysis of the spectroscopic data of HC${}_3$N. We have recorded the high-resolution infrared spectrum from 450 to 1350 cm${}^{-1}$, a region dominated by the intense ${\nu }_5$ and ${\nu }_6$ fundamental bands, located at 660 and 500 cm${}^{-1}$, respectively, and their associated hot bands. Pure rotational transitions in the ground and vibrationally excited states have been recorded in the millimetre and sub-millimetre regions in order to extend the frequency range so far considered in previous investigations. All the transitions from the literature and from this work involving energy levels lower than 1000 cm${}^{-1}$ have been fitted together to an effective Hamiltonian. Because of the presence of various anharmonic resonances, the Hamiltonian includes a number of interaction constants, in addition to the conventional rotational and vibrational l-type resonance terms. The data set contains about 3400 ro-vibrational lines of 13 bands and some 1500 pure rotational lines belonging to 12 vibrational states. More than 120 spectroscopic constants have been determined directly from the fit, without any assumption deduced from theoretical calculations or comparisons with similar molecules. An extensive list of highly accurate rest frequencies has been produced to assist astronomical searches and data interpretation. These improved data, have enabled a refined analysis of the ALMA observations towards Sgr B2(N2).

35 pages, 14 figures, accepted for pubblication in ApJ Supplement

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• Reexploring Molecular Complexity with ALMA: Insights into chemical differentiation from the molecular composition of hot cores in Sgr B2(N2)
• Detectable Abundance of Cyanoacetylene (HC${}_3$N) Predicted on Reduced Nitrogen-Rich Super-Earth Atmospheres
• Determination of accurate rest frequencies and hyperfine structure parameters of cyanobutadiyne, HC${}_5$N
• Rotational spectroscopy of singly ${}^{13}$C substituted isotopomers of propyne and determination of a semi-empirical equilibrium structure
• Extensive ro-vibrational analysis of deuterated-cyanoacetylene (DC${}_3$N) from millimeter-wavelengths to the infrared domain