High resolution optical spectroscopy of the N2-rich comet C/2016 R2 (PanSTARRS)

Context. Early observations of comet C/2016 R2 (PanSTARRS) have shown that the composition of this comet is very peculiar. Radio observations have revealed a CO-rich and HCN-poor comet and an optical coma dominated by strong emission bands of CO+ and, more surprisingly, N2+. Aims. The strong detection of N2+ in the coma of C/2016 R2 provided an ideal opportunity to measure the 14N∕15N isotopic ratio directly from N2+ for the first time, and to estimate the N2∕CO ratio, which is an important diagnostic to constrain formation models of planetesimals, in addition to the more general study of coma composition. Methods. We obtained high resolution spectra of the comet in February 2018 when it was at 2.8 au from the Sun. We used the UVES spectrograph of the European Southern Observatory Very Large Telescope, complemented with narrowband images obtained with the TRAPPIST telescopes. Results. We detect strong emissions from the N2+ and CO+ ions, but also CO2+, emission lines from the CH radical, and much fainter emissions of the CN, C2, and C3 radicals that were not detected in previous observations of this comet. We do not detect OH or H2O+, and we derive an upper limit of the H2O+∕CO+ ratio of 0.4, implying that the comet has a low water abundance. We measure a N2+/CO+ ratio of 0.06 ± 0.01. The non-detection of NH2 indicates that most of the nitrogen content of the comet is in N2. Together with the high N2+/CO+ ratio, this could indicate a low formation temperature of the comet or that the comet is a fragment of a large differentiated Kuiper Belt object. The CO2+/CO+ ratio is 1.1 ± 0.3. We do not detect 14N15N+ lines and can only put a lower limit on the 14N∕15N ratio (measured from N2+) of about 100, which is compatible with measurements of the same isotopic ratio for NH2 and CN in other comets. Finally, in addition to the [OI] and [CI] forbidden lines, we detect for the first time the forbidden nitrogen lines [NI] doublet at 519.79 and 520.03 nm in the coma of a comet.

Theoretical Investigations on the Reactivity of Methylidyne Radical toward 2,3,7,8-Tetrachlorodibenzo-p-Dioxin: A DFT and Molecular Dynamics Study

To explore the potential reactivity of the methylidyne radical (CH) toward 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), the reaction mechanism between them has been systematically investigated employing the density functional theory (DFT) and ab initio molecular dynamics simulations. The relevant thermodynamic and kinetic parameters in the possible reaction pathways have been discussed as well as the IR spectra and hyperfine coupling constants (hfcc’s) of the major products. Different from the reaction of the CH radical with 2,3,7,8-tetrachlorodibenzofuran, CH radical can attack all the C-C bonds of TCDD to form an initial intermediate barrierlessly via the cycloaddition mechanism. After then, the introduced C-H bond can be further inserted into the C-C bond of TCDD, resulting in the formation of a seven-membered ring structure. The whole reactions are favorable thermodynamically and kinetically. Moreover, the major products have been verified by ab initio molecular dynamics simulations. The distinct IR spectra and hyperfine coupling constants of the major products can provide some help for their experimental detection and identification. In addition, the reactivity of the CH radical toward the F- and Br-substituted TCDDs has also been investigated. Hopefully, the present findings can provide new insights into the reactivity of the CH radical in the transformation of TCDD-like dioxins.