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Polycyclic aromatic hydrocarbons (PAHs) are among the most ubiquitous compounds in the universe, accounting for up to ~25% of all interstellar carbon. Since most unsubstituted PAHs do not possess permanent dipole moments, they are invisible to radio astronomy. Constraining their abundances relies on the detection of polar chemical proxies, such as aromatic nitriles. We report the detection of 2- and 4-cyanopyrene, isomers of the recently detected 1-cyanopyrene. We find that these isomers are present in an abundance ratio of ~2:1:2, which mirrors the number of equivalent sites available for CN addition. We conclude that there is evidence that the cyanopyrene isomers formed by direct CN addition to pyrene under kinetic control in hydrogen-rich gas at 10 K and discuss constraints on the H/CN ratio for PAHs in TMC-1., Comment: Submitted version to comply with licensing agreements

Polycyclic aromatic hydrocarbons (PAHs) are expected to be the most abundant class of organic molecules in space. Their interstellar lifecycle is not well understood, and progress is hampered by difficulties detecting individual PAH molecules. Here, we present the discovery of CN-functionalized pyrene, a 4-ring PAH, in the dense cloud TMC-1 using the 100-m Green Bank Telescope. We derive an abundance of 1-cyanopyrene of ~1.52 x $10^{12}$ cm$^{-2}$, and from this estimate that the un-substituted pyrene accounts for up to ~0.03-0.3% of the carbon budget in the dense interstellar medium which trace the birth sites of stars and planets. The presence of pyrene in this cold (~10 K) molecular cloud agrees with its recent measurement in asteroid Ryugu where isotopic clumping suggest a cold, interstellar origin. The direct link to the birth site of our solar system is strengthened when we consider the solid state pyrene content in the pre-stellar materials compared to comets, which represent the most pristine material in the solar system. We estimate that solid state pyrene can account for 1% of the carbon within comets carried by this one single organic molecule. The abundance indicates pyrene is an "island of stability" in interstellar PAH chemistry and suggests a potential cold molecular cloud origin of the carbon carried by PAHs that is supplied to forming planetary systems, including habitable worlds such as our own., Comment: Version of manuscript revised to comply with licensing requirements

We used new high spectral resolution observations of propynal (HCCCHO) towards TMC-1 and in the laboratory to update the spectral line catalog available for transitions of HCCCHO - specifically at frequencies lower than 30 GHz which were previously discrepant in a publicly available catalog. The observed astronomical frequencies provided high enough spectral resolution that, when combined with high-resolution (~2 kHz) measurements taken in the laboratory, a new, consistent fit to both the laboratory and astronomical data was achieved. Now with a nearly exact (<1 kHz) frequency match to the J=2-1 and 3-2 transitions in the astronomical data, using a Markov chain Monte Carlo (MCMC) analysis, a best fit to the total HCCCHO column density of 7.28+4.08/-1.94 x 10^12 cm^-2 was found with a surprisingly low excitation temperature of just over 3 K. This column density is around a factor of 5 times larger than reported in previous studies. Finally, this work highlights that care is needed when using publicly available spectral catalogs to characterize astronomical spectra. The availability of these catalogs is essential to the success of modern astronomical facilities and will only become more important as the next generation of facilities come online., Comment: 14 pages, 5 figures, 5 Tables, 1 Appendix

Gas-phase abundance ratios between \ce{C2H4O2} isomers methyl formate (MF), glycolaldehyde (GA), and acetic acid (AA) are typically on the order of 100:10:1 in star-forming regions. However, an unexplained divergence from this neat relationship was recently observed towards a collection of sources in the massive protocluster NGC 6334I; some sources exhibited extreme MF:GA ratios, producing a bimodal behavior between different sources, while the MF:AA ratio remained stable. Here, we use a three-phase gas-grain hot-core chemical model to study the effects of a large parameter space on the simulated \ce{C2H4O2} abundances. A combination of high gas densities and long timescales during ice-mantle desorption ($\sim$125--160~K) appears to be the physical cause of the high MF:GA ratios. The main chemical mechanism for GA destruction occurring under these conditions is the rapid adsorption and reaction of atomic H with GA on the ice surfaces before it has time to desorb. The different binding energies of MF and GA on water ice are crucial to the selectivity of the surface destruction mechanism; individual MF molecules rapidly escape the surface when exposed by water loss, while GA lingers and is destroyed by H. Moderately elevated cosmic-ray ionization rates can increase absolute levels of COM production in the ices and increase the MF:GA ratio, but extreme values are destructive for gas-phase COMs. We speculate that the high densities required for extreme MF:GA ratios could be evidence of COM emission dominated by COMs desorbing within a circumstellar disk.

Planet formation is strongly influenced by the composition and distribution of volatiles within protoplanetary disks. With JWST, it is now possible to obtain direct observational constraints on disk ices, as recently demonstrated by the detection of ice absorption features towards the edge-on HH 48 NE disk as part of the Ice Age Early Release Science program. Here, we introduce a new radiative transfer modeling framework designed to retrieve the composition and mixing status of disk ices using their band profiles, and apply it to interpret the H2O, CO2, and CO ice bands observed towards the HH 48 NE disk. We show that the ices are largely present as mixtures, with strong evidence for CO trapping in both H2O and CO2 ice. The HH 48 NE disk ice composition (pure vs. polar vs. apolar fractions) is markedly different from earlier protostellar stages, implying thermal and/or chemical reprocessing during the formation or evolution of the disk. We infer low ice-phase C/O ratios around 0.1 throughout the disk, and also demonstrate that the mixing and entrapment of disk ices can dramatically affect the radial dependence of the C/O ratio. It is therefore imperative that realistic disk ice compositions are considered when comparing planetary compositions with potential formation scenarios, which will fortunately be possible for an increasing number of disks with JWST., Comment: Accepted to ApJ. 24 pages, 15 figures

The determination of chemical mixture components is vital to a multitude of scientific fields. Oftentimes spectroscopic methods are employed to decipher the composition of these mixtures. However, the sheer density of spectral features present in spectroscopic databases can make unambiguous assignment to individual species challenging. Yet, components of a mixture are commonly chemically related due to environmental processes or shared precursor molecules. Therefore, analysis of the chemical relevance of a molecule is important when determining which species are present in a mixture. In this paper, we combine machine-learning molecular embedding methods with a graph-based ranking system to determine the likelihood of a molecule being present in a mixture based on the other known species and/or chemical priors. By incorporating this metric in a rotational spectroscopy mixture analysis algorithm, we demonstrate that the mixture components can be identified with extremely high accuracy (>97%) in an efficient manner., Comment: Accepted for publication in The Journal of Physical Chemistry A

In 2017, the next generation Very Large Array (ngVLA) Science Advisory Council, together with the international astronomy community, developed a set of five Key Science Goals (KSGs) to inform, prioritize and refine the technical capabilities of a future radio telescope array for high angular resolution operation from 1.2 - 116 GHz with 10 times the sensitivity of the Jansky VLA and ALMA. The resulting KSGs, which require observations at centimeter and millimeter wavelengths that cannot be achieved by any other facility, represent a small subset of the broad range of astrophysical problems that the ngVLA will be able address. This document presents an update to the original ngVLA KSGs, taking account of new results and progress in the 7+ years since their initial presentation, again drawing on the expertise of the ngVLA Science Advisory Council and the broader community in the ngVLA Science Working Groups. As the design of the ngVLA has also matured substantially in this period, this document also briefly addresses initial expectations for ngVLA data products and processing that will be needed to achieve the KSGs. The original ngVLA KSGs endure as outstanding problems of high priority. In brief, they are: (1) Unveiling the Formation of Solar System Analogues; (2) Probing the Initial Conditions for Planetary Systems and Life with Astrochemistry; (3) Charting the Assembly, Structure, and Evolution of Galaxies from the First Billion Years to the Present; (4) Science at the Extremes: Pulsars as Laboratories for Fundamental Physics; (5) Understanding the Formation and Evolution of Stellar and Supermassive Black Holes in the Era of Multi-Messenger Astronomy., Comment: 29 pages, 9 figures, ngVLA memo 125. arXiv admin note: text overlap with arXiv:1711.09960

We present ALMA observations of SiO, SiS, H$_2$O , NaCl, and SO line emission at ~30 to 50 mas resolution. These images map the molecular outflow and disk of Orion Source I (SrcI) on ~12 to 20 AU scales. Our observations show that the flow of material around SrcI creates a turbulent boundary layer in the outflow from SrcI which may dissipate angular momentum in the rotating molecular outflow into the surrounding medium. Additionally, the data suggests that the proper motion of SrcI may have a significant effect on the structure and evolution of SrcI and its molecular outflow. As the motion of SrcI funnels material between the disk and the outflow, some material may be entrained into the outflow and accrete onto the disk, creating shocks which excite the NaCl close to the disk surface., Comment: Accepted in The Astrophysical Journal

Infrared emission features toward interstellar gas of the IC 348 star cluster in Perseus have been recently proposed to originate from the amino acid tryptophan. The assignment was based on laboratory infrared spectra of tryptophan pressed into pellets, a method which is known to cause large frequency shifts compared to the gas phase. We assess the validity of the assignment based on the original Spitzer data as well as new data from JWST. In addition, we report new spectra of tryptophan condensed in para-hydrogen matrices to compare with the observed spectra. The JWST MIRI data do not show evidence for tryptophan, despite deeper integration toward IC 348. In addition, we show that several of the lines attributed to tryptophan are likely due to instrumental artifacts. This, combined with the new laboratory data, allows us to conclude that there is no compelling evidence for the tryptophan assignment.

The formation of silicon monosulfide (SiS) in space appears to be a difficult process, but the present work is showing that a previously excluded pathway may contribute to its astronomical abundance. Reaction of the radicals SH + SiH produces SiS with a submerged transition state and generates a stabilizing H$_2$ molecule as a product to dissipate the kinetic energy. Such is a textbook chemical reaction for favorable gas-phase chemistry. While previously proposed mechanisms reacting atomic sulfur and silicon with SiH, SH, and H$_2$S will still be major contributors to the production of SiS, an abundance of SiS in certain regions could be a marker for the presence of SiH where it has previously been unobserved. These quantum chemically-computed reaction profiles imply that the silicon-chalcogen chemistry of molecular clouds, shocked regions, or protoplanetary disks may be richer than previously thought. Quantum chemical spectral data for the intermediate cis- and trans-HSiSH are also provided in order to aid in their potential spectroscopic characterization., Comment: accepted in ApJ

At centimeter wavelengths, single-dish observations have suggested that the Sagittarius (Sgr) B2 molecular cloud at the Galactic Center hosts weak maser emission from several organic molecules, including CH$_2$NH, HNCNH, and HCOOCH$_3$. However, the lack of spatial distribution information of these new maser species has prevented us from assessing the excitation conditions of the maser emission as well as their pumping mechanisms. Here, we present a mapping study toward Sgr B2 North (N) to locate the region where the complex maser emission originates. We report the first detection of the Class I methanol (CH$_3$OH) maser at 84 GHz and the first interferometric map of the methanimine (CH$_2$NH) maser at 5.29 GHz toward this region. In addition, we present a tool for modeling and fitting the unsaturated molecular maser signals with non-LTE radiative transfer models and Bayesian analysis using the Markov-Chain Monte Carlo approach. These enable us to quantitatively assess the observed spectral profiles. The results suggest a two-chain-clump model for explaining the intense CH$_3$OH Class I maser emission toward a region with low continuum background radiation. By comparing the spatial origin and extent of maser emission from several molecular species, we find that the 5.29 GHz CH$_2$NH maser has a close spatial relationship with the 84 GHz CH$_3$OH Class I masers. This relationship serves as observational evidence to suggest a similar collisional pumping mechanism for these maser transitions., Comment: 17 figures

Mid-infrared emission features probe the properties of ionized gas, and hot or warm molecular gas. The Orion Bar is a frequently studied photodissociation region (PDR) containing large amounts of gas under these conditions, and was observed with the MIRI IFU aboard JWST as part of the "PDRs4All" program. The resulting IR spectroscopic images of high angular resolution (0.2") reveal a rich observational inventory of mid-IR emission lines, and spatially resolve the substructure of the PDR, with a mosaic cutting perpendicularly across the ionization front and three dissociation fronts. We extracted five spectra that represent the ionized, atomic, and molecular gas layers, and measured the most prominent gas emission lines. An initial analysis summarizes the physical conditions of the gas and the potential of these data. We identified around 100 lines, report an additional 18 lines that remain unidentified, and measured the line intensities and central wavelengths. The H I recombination lines originating from the ionized gas layer bordering the PDR, have intensity ratios that are well matched by emissivity coefficients from H recombination theory, but deviate up to 10% due contamination by He I lines. We report the observed emission lines of various ionization stages of Ne, P, S, Cl, Ar, Fe, and Ni, and show how certain line ratios vary between the five regions. We observe the pure-rotational H$_2$ lines in the vibrational ground state from 0-0 S(1) to 0-0 S(8), and in the first vibrationally excited state from 1-1 S(5) to 1-1 S(9). We derive H$_2$ excitation diagrams, and approximate the excitation with one thermal (~700 K) component representative of an average gas temperature, and one non-thermal component (~2700 K) probing the effect of UV pumping. We compare these results to an existing model for the Orion Bar PDR and highlight the differences with the observations., Comment: 26 pages, 12 figures, 3 tables. Submitted to A&A, under review (1st revision)

We use both chirped-pulse Fourier transform and frequency modulated absorption spectroscopy to study the rotational spectrum of 2-methoxyethanol in several frequency regions ranging from 8.7-500 GHz. The resulting rotational parameters permitted a search for this molecule in Atacama Large Millimeter/submillimeter Array (ALMA) observations toward the massive protocluster NGC 6334I as well as source B of the low-mass protostellar system IRAS 16293-2422. 25 rotational transitions are observed in the ALMA Band 4 data toward NGC 6334I, resulting in the first interstellar detection of 2-methoxyethanol. A column density of $1.3_{-0.9}^{+1.4} \times 10^{17}$ cm$^{-2}$ is derived at an excitation temperature of $143_{-39}^{+31}$ K. However, molecular signal is not observed in the Band 7 data toward IRAS 16293-2422B and an upper limit column density of $2.5 \times 10^{15}$ cm$^{-2}$ is determined. Various possible formation pathways--including radical recombination and insertion reactions--are discussed. We also investigate physical differences between the two interstellar sources that could result in the observed abundance variations., Comment: Accepted for publication in The Astrophysical Journal Letters

Most low-mass stars form in stellar clusters that also contain massive stars, which are sources of far-ultraviolet (FUV) radiation. Theoretical models predict that this FUV radiation produces photo-dissociation regions (PDRs) on the surfaces of protoplanetary disks around low-mass stars, impacting planet formation within the disks. We report JWST and Atacama Large Millimetere Array observations of a FUV-irradiated protoplanetary disk in the Orion Nebula. Emission lines are detected from the PDR; modelling their kinematics and excitation allows us to constrain the physical conditions within the gas. We quantify the mass-loss rate induced by the FUV irradiation, finding it is sufficient to remove gas from the disk in less than a million years. This is rapid enough to affect giant planet formation in the disk.

Much of the information gleaned from observations of star-forming regions comes from the analysis of their molecular emission spectra, particularly in the radio regime. The time-consuming nature of fitting synthetic spectra to observations interactively for such line-rich sources, however, often results in such analysis being limited to data extracted from a single-dish observation or a handful of pixels from an interferometric observation. Yet, star-forming regions display a wide variety of physical conditions that are difficult, if not impossible, to accurately characterize with such a limited number of spectra. We have developed an automated fitting routine that visits every pixel in the field of view of an ALMA data cube and determines the best-fit physical parameters, including excitation temperature and column densities, for a given list of molecules. In this proof-of-concept work, we provide an overview of the fitting routine and apply it to 0".26, 1.1 km s$^{-1}$ resolution ALMA observations of two sites of massive star-formation in NGC 6334I. Parameters were found for 21 distinct molecules by generating synthetic spectra across 7.48 GHz of spectral bandwidth between 280 and 351 GHz. Spatial images of the derived parameters for each of the > 8000 pixels are presented with special attention paid to the C$_2$H$_4$O$_2$ isomers and their relative variations. We highlight the greater scientific utility of the column density and velocity images of individual molecules compared to traditional moment maps of single transitions., Comment: 40 pages, 71 figures, accepted for publication in The Astrophysical Journal