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Detecting anions in space has relied on a strong collaboration betweentheoretical and laboratory analyses to measure rotational spectra andspectroscopic constants to high accuracy. The advent of improved quantumchemical tools operating at higher accuracy and reduced computational cost is acrucial solution for the fundamental characterization ofastrophysically-relevant anions and their detection in the interstellar mediumand planetary atmospheres. In this context, we have turned towards the quantumchemical analysis of the penta-atomic dicyanoamine anion NCNCN$^-$(C$_2$N$_3^-$), a structurally bent and polar compound. We have performedhigh-level coupled cluster theory quartic force field (QFF) computations ofC$_2$N$_3^-$ satisfying both computational cost and accuracy conditions. Weprovide for the first time accurate spectroscopic constants and vibrationalfrequencies for this ion. In addition to exhibiting various Fermi resonances,C$_2$N$_3^-$ displays a bright $\nu$2 (2130.9 cm$^{-1}$) and a less intense$\nu$1 (2190.7 cm$^{-1}$) fundamental vibrational frequency, making for strongmarkers for future infrared observations < 5$\mu$m. We have also determinednear-IR overtone and combination bands of the bright fundamentals for which the2$\nu$2 at 4312.1 cm$^{-1}$ (2.319 $\mu$m) is the best candidate. C$_2$N$_3^-$could potentially exist and be detected in nitrogen-rich environments of theISM such as IRC +10216 and other carbon-rich circumstellar envelopes, or in theatmosphere of Saturn's moon Titan, where advanced N-based reactions may lead toits formation.

astrophysical journal/the astrophysical journal

The Fundamental Vibrational Frequencies and Spectroscopic Constants of  the Dicyanoamine Anion, NCNCN$^-$ (C$_2$N$_3^-$): Quantum Chemical Analysis  for Astrophysical and Planetary Environments