Quantum study of the CH3+ photodissociation in full-dimensional neural network potential energy surfaces.

C H 3 + , a cornerstone intermediate in interstellar chemistry, has recently been detected for the first time by using the James Webb Space Telescope. The photodissociation of this ion is studied here. Accurate explicitly correlated multi-reference configuration interaction ab initio calculations are done, and full-dimensional potential energy surfaces are developed for the three lower electronic states, with a fundamental invariant neural network method. The photodissociation cross section is calculated using a full-dimensional quantum wave packet method in heliocentric Radau coordinates. The wave packet is represented in angular and radial grids, allowing us to reduce the number of points physically accessible, requiring to push up the spurious states appearing when evaluating the angular kinetic terms, through projection technique. The photodissociation spectra, when employed in astrochemical models to simulate the conditions of the Orion bar, result in a lesser destruction of CH3+ compared to that obtained when utilizing the recommended values in the kinetic database for astrochemistry.

A far-ultraviolet-driven photoevaporation flow observed in a protoplanetary disk.

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 photodissociation regions (PDRs) on the surfaces of protoplanetary disks around low-mass stars, which affects planet formation within the disks. We report James Webb Space Telescope and Atacama Large Millimeter Array observations of a FUV-irradiated protoplanetary disk in the Orion Nebula. Emission lines are detected from the PDR; modeling their kinematics and excitation allowed us to constrain the physical conditions within the gas. We quantified the mass-loss rate induced by the FUV irradiation and found that 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.

Formation of the methyl cation by photochemistry in a protoplanetary disk.

Forty years ago, it was proposed that gas-phase organic chemistry in the interstellar medium can be initiated by the methyl cation CH3+ (refs. 1-3), but so far it has not been observed outside the Solar System4,5. Alternative routes involving processes on grain surfaces have been invoked6,7. Here we report James Webb Space Telescope observations of CH3+ in a protoplanetary disk in the Orion star-forming region. We find that gas-phase organic chemistry is activated by ultraviolet irradiation.

Bringing high spatial resolution to the far-infrared: A giant leap for astrophysics.

The far-infrared (FIR) regime is one of the wavelength ranges where no astronomical data with sub-arcsecond spatial resolution exist. None of the medium-term satellite projects like SPICA, Millimetron, or the Origins Space Telescope will resolve this malady. For many research areas, however, information at high spatial and spectral resolution in the FIR, taken from atomic fine-structure lines, from highly excited carbon monoxide (CO), light hydrides, and especially from water lines would open the door for transformative science. A main theme will be to trace the role of water in proto-planetary discs, to observationally advance our understanding of the planet formation process and, intimately related to that, the pathways to habitable planets and the emergence of life. Furthermore, key observations will zoom into the physics and chemistry of the star-formation process in our own Galaxy, as well as in external galaxies. The FIR provides unique tools to investigate in particular the energetics of heating, cooling, and shocks. The velocity-resolved data in these tracers will reveal the detailed dynamics engrained in these processes in a spatially resolved fashion, and will deliver the perfect synergy with ground-based molecular line data for the colder dense gas.

Oxygen fractionation in dense molecular clouds.

We have developed the first gas-grain chemical model for oxygen fractionation (also including sulphur fractionation) in dense molecular clouds, demonstrating that gas-phase chemistry generates variable oxygen fractionation levels, with a particularly strong effect for NO, SO, O2, and SO2. This large effect is due to the efficiency of the neutral 18O + NO, 18O + SO, and 18O + O2 exchange reactions. The modeling results were compared to new and existing observed isotopic ratios in a selection of cold cores. The good agreement between model and observations requires that the gas-phase abundance of neutral oxygen atoms is large in the observed regions. The S16O/S18O ratio is predicted to vary substantially over time showing that it can be used as a sensitive chemical proxy for matter evolution in dense molecular clouds.

Molecular tracers of radiative feedback in Orion (OMC-1) Widespread CH+ (J = 1-0), CO (10-9), HCN (6-5), and HCO+ (6-5) emission.

Young massive stars regulate the physical conditions, ionization, and fate of their natal molecular cloud and surroundings. It is important to find tracers that help quantifying the stellar feedback processes that take place at different spatial scales. We present ~85 arcmin2 (~1.3 pc2) velocity-resolved maps of several submillimeter molecular lines, taken with Herschel/HIFI, toward the closest high-mass star-forming region, the Orion molecular cloud 1 core (OMC-1). The observed rotational lines include probes of warm and dense molecular gas that are difficult, if not impossible, to detect from ground-based telescopes: CH+ (J = 1-0), CO (J = 10-9), HCO+ (J = 6-5) and HCN (J = 6-5), and CH (N, J =1, 3/2-1, 1/2). These lines trace an extended but thin layer (A V ≃3-6 mag or ~1016 cm) of molecular gas at high thermal pressure, P th = n H · T k ≈ 107 - 109 cm-3 K, associated with the far ultraviolet (FUV) irradiated surface of OMC-1. The intense FUV radiation field, emerging from massive stars in the Trapezium cluster, heats, compresses and photoevaporates the cloud edge. It also triggers the formation of specific reactive molecules such as CH+. We find that the CH+ (J = 1-0) emission spatially correlates with the flux of FUV photons impinging the cloud: G 0 from ~103 to ~105. This correlation is supported by constant-pressure photodissociation region (PDR) models in the parameter space P th/G 0 ≈ [5 · 103 - 8 · 104] cm-3 K where many observed PDRs seem to lie. The CH+ (J = 1-0) emission spatially correlates with the extended infrared emission from vibrationally excited H2 (v ≥ 1), and with that of [C ii] 158 µm and CO J = 10-9, all emerging from FUV-irradiated gas. These correlations link the presence of CH+ to the availability of C+ ions and of FUV-pumped H2 (v ≥ 1) molecules. We conclude that the parsec-scale CH+ emission and narrow-line (Δv ≃ 3 km s-1) mid-J CO emission arises from extended PDR gas and not from fast shocks. PDR line tracers are the smoking gun of the stellar feedback from young massive stars. The PDR cloud surface component in OMC-1, with a mass density of 120-240 M ⊙ pc-2, represents ~5% to ~10% of the total gas mass, however, it dominates the emitted line luminosity; the average CO J = 10-9 surface luminosity in the mapped region being ~35 times brighter than that of CO J = 2-1. These results provide insights into the source of submillimeter CH+ and mid-J CO emission from distant star-forming galaxies.

High-speed molecular cloudlets around the Galactic center's supermassive black hole.

We present 1″-resolution ALMA observations of the circumnuclear disk (CND) and the interstellar environment around Sgr A*. The images unveil the presence of small spatial scale 12CO (J=3-2) molecular "cloudlets" (≲20,000 AU size) within the central parsec of the Milky Way, in other words, inside the cavity of the CND, and moving at high speeds, up to 300 km s-1 along the line-of-sight. The 12CO-emitting structures show intricate morphologies: extended and filamentary at high negative-velocities (vLSR ≲-150 km s-1), more localized and clumpy at extreme positive-velocities (vLSR ≳+200 km s-1). Based on the pencil-beam 12CO absorption spectrum toward Sgr A* synchrotron emission, we also present evidence for a diffuse molecular gas component producing absorption features at more extreme negative-velocities (vLSR <-200 km s-1). The CND shows a clumpy spatial distribution traced by the optically thin H13CN (J=4-3) emission. Its motion requires a bundle of non-uniformly rotating streams of slightly different inclinations. The inferred gas density peaks, molecular cores of a few 105 cm-3, are lower than the local Roche limit. This supports that CND cores are transient. We apply the two standard orbit models, spirals vs. ellipses, invoked to explain the kinematics of the ionized gas streamers around Sgr A*. The location and velocities of the 12CO cloudlets inside the cavity are inconsistent with the spiral model, and only two of them are consistent with the Keplerian ellipse model. Most cloudlets, however, show similar velocities that are incompatible with the motions of the ionized streamers or with gas bounded to the central gravity. We speculate that they are leftovers of more massive molecular clouds that fall into the cavity and are tidally disrupted, or that they originate from instabilities in the inner rim of the CND that lead to fragmentation and infall from there. In either case, we show that molecular cloudlets, all together with a mass of several 10 M ⊙, exist around Sgr A*. Most of them must be short-lived, ≲104 yr: photoevaporated by the intense stellar radiation field, G 0≃105.3 to 104.3, blown away by winds from massive stars in the central cluster, or disrupted by strong gravitational shears.

Clustering the Orion B giant molecular cloud based on its molecular emission.

CONTEXT: Previous attempts at segmenting molecular line maps of molecular clouds have focused on using position-position-velocity data cubes of a single molecular line to separate the spatial components of the cloud. In contrast, wide field spectral imaging over a large spectral bandwidth in the (sub)mm domain now allows one to combine multiple molecular tracers to understand the different physical and chemical phases that constitute giant molecular clouds (GMCs). AIMS: We aim at using multiple tracers (sensitive to different physical processes and conditions) to segment a molecular cloud into physically/chemically similar regions (rather than spatially connected components), thus disentangling the different physical/chemical phases present in the cloud. METHODS: We use a machine learning clustering method, namely the Meanshift algorithm, to cluster pixels with similar molecular emission, ignoring spatial information. Clusters are defined around each maximum of the multidimensional Probability Density Function (PDF) of the line integrated intensities. Simple radiative transfer models were used to interpret the astrophysical information uncovered by the clustering analysis. RESULTS: A clustering analysis based only on the J = 1 - 0 lines of three isotopologues of CO proves suffcient to reveal distinct density/column density regimes (nH ~ 100 cm-3, ~ 500 cm-3, and > 1000 cm-3), closely related to the usual definitions of diffuse, translucent and high-column-density regions. Adding two UV-sensitive tracers, the J = 1 - 0 line of HCO+ and the N = 1 - 0 line of CN, allows us to distinguish two clearly distinct chemical regimes, characteristic of UV-illuminated and UV-shielded gas. The UV-illuminated regime shows overbright HCO+ and CN emission, which we relate to a photochemical enrichment effect. We also find a tail of high CN/HCO+ intensity ratio in UV-illuminated regions. Finer distinctions in density classes (nH ~ 7 × 103 cm-3 ~ 4 × 104 cm-3) for the densest regions are also identified, likely related to the higher critical density of the CN and HCO+ (1 - 0) lines. These distinctions are only possible because the high-density regions are spatially resolved. CONCLUSIONS: Molecules are versatile tracers of GMCs because their line intensities bear the signature of the physics and chemistry at play in the gas. The association of simultaneous multi-line, wide-field mapping and powerful machine learning methods such as the Meanshift clustering algorithm reveals how to decode the complex information available in these molecular tracers.

Probing the Cold Dust Emission in the AB Aur Disk: A Dust Trap in a Decaying Vortex?

One serious challenge for planet formation is the rapid inward drift of pebble-sized dust particles in protoplanetary disks. Dust trapping at local maxima in the disk gas pressure has received much theoretical attention but still lacks observational support. The cold dust emission in the AB Aur disk forms an asymmetric ring at a radius of about 120 au, which is suggestive of dust trapping in a gas vortex. We present high spatial resolution (0".58×0".78 ≈ 80×110 au) NOEMA observations of the 1.12 mm and 2.22 mm dust continuum emission from the AB Aur disk. Significant azimuthal variations of the flux ratio at both wavelengths indicate a size segregation of the large dust particles along the ring. Our continuum images also show that the intensity variations along the ring are smaller at 2.22 mm than at 1.12 mm, contrary to what dust trapping models with a gas vortex have predicted. Our two-fluid (gas+dust) hydrodynamical simulations demonstrate that this feature is well explained if the gas vortex has started to decay due to turbulent diffusion, and dust particles are thus losing the azimuthal trapping on different timescales depending on their size. The comparison between our observations and simulations allows us to constrain the size distribution and the total mass of solid particles in the ring, which we find to be of the order of 30 Earth masses, enough to form future rocky planets.

Spatially resolved images of reactive ions in the Orion Bar,☠☠.

We report high angular resolution (4.9″×3.0″) images of reactive ions SH+, HOC+, and SO+ toward the Orion Bar photodissociation region (PDR). We used ALMA-ACA to map several rotational lines at 0.8 mm, complemented with multi-line observations obtained with the IRAM 30 m telescope. The SH+ and HOC+ emission is restricted to a narrow layer of 2″- to 10″-width (≈800 to 4000 AU depending on the assumed PDR geometry) that follows the vibrationally excited [Formula: see text] emission. Both ions efficiently form very close to the H/H2 transition zone, at a depth of Av≲1 mag into the neutral cloud, where abundant C+, S+, and [Formula: see text] coexist. SO+ peaks slightly deeper into the cloud. The observed ions have low rotational temperatures (Trot≈10-30 K≪Tk) and narrow line-widths (~2-3 km s-1), a factor of ≃2 narrower that those of the lighter reactive ion CH+. This is consistent with the higher reactivity and faster radiative pumping rates of CH+ compared to the heavier ions, which are driven relatively faster toward smaller velocity dispersion by elastic collisions and toward lower Trot by inelastic collisions. We estimate column densities and average physical conditions from an excitation model (n(H2)≈105-106 cm-3, n(e-)≈10 cm-3, and Tk≈200 K). Regardless of the excitation details, SH+ and HOC+ clearly trace the most exposed layers of the UV-irradiated molecular cloud surface, whereas SO+ arises from slightly more shielded layers.

First Detection of Interstellar S2H.

We present the first detection of gas phase S2H in the Horsehead, a moderately UV-irradiated nebula. This confirms the presence of doubly sulfuretted species in the interstellar medium and opens a new challenge for sulfur chemistry. The observed S2H abundance is ~5×10-11, only a factor 4-6 lower than that of the widespread H2S molecule. H2S and S2H are efficiently formed on the UV-irradiated icy grain mantles. We performed ice irradiation experiments to determine the H2S and S2H photodesorption yields. The obtained values are ~1.2×10-3 and <1×10-5 molecules per incident photon for H2S and S2H, respectively. Our upper limit to the S2H photodesorption yield suggests that photo-desorption is not a competitive mechanism to release the S2H molecules to the gas phase. Other desorption mechanisms such as chemical desorption, cosmic-ray desorption and grain shattering can increase the gaseous S2H abundance to some extent. Alternatively, S2H can be formed via gas phase reactions involving gaseous H2S and the abundant ions S+ and SH+. The detection of S2H in this nebula could be therefore the result of the coexistence of an active grain surface chemistry and gaseous photo-chemistry.

Compression and ablation of the photo-irradiated molecular cloud the Orion Bar.

The Orion Bar is the archetypal edge-on molecular cloud surface illuminated by strong ultraviolet radiation from nearby massive stars. Our relative closeness to the Orion nebula (about 1,350 light years away from Earth) means that we can study the effects of stellar feedback on the parental cloud in detail. Visible-light observations of the Orion Bar show that the transition between the hot ionized gas and the warm neutral atomic gas (the ionization front) is spatially well separated from the transition between atomic and molecular gas (the dissociation front), by about 15 arcseconds or 6,200 astronomical units (one astronomical unit is the Earth-Sun distance). Static equilibrium models used to interpret previous far-infrared and radio observations of the neutral gas in the Orion Bar (typically at 10-20 arcsecond resolution) predict an inhomogeneous cloud structure comprised of dense clumps embedded in a lower-density extended gas component. Here we report one-arcsecond-resolution millimetre-wave images that allow us to resolve the molecular cloud surface. In contrast to stationary model predictions, there is no appreciable offset between the peak of the H2 vibrational emission (delineating the H/H2 transition) and the edge of the observed CO and HCO+ emission. This implies that the H/H2 and C+/C/CO transition zones are very close. We find a fragmented ridge of high-density substructures, photoablative gas flows and instabilities at the molecular cloud surface. The results suggest that the cloud edge has been compressed by a high-pressure wave that is moving into the molecular cloud, demonstrating that dynamical and non-equilibrium effects are important for the cloud evolution.

VELOCITY-RESOLVED [C ii] EMISSION AND [C ii]/FIR MAPPING ALONG ORION WITH HERSCHEL.

We present the first ~7.5'×11.5' velocity-resolved (~0.2 km s-1) map of the [C ii] 158 µm line toward the Orion molecular cloud 1 (OMC 1) taken with the Herschel/HIFI instrument. In combination with far-infrared (FIR) photometric images and velocity-resolved maps of the H41α hydrogen recombination and CO J=2-1 lines, this data set provides an unprecedented view of the intricate small-scale kinematics of the ionized/PDR/molecular gas interfaces and of the radiative feedback from massive stars. The main contribution to the [C ii] luminosity (~85 %) is from the extended, FUV-illuminated face of the cloud (G0>500, nH>5×103 cm-3) and from dense PDRs (G≳104, nH≳105 cm-3) at the interface between OMC 1 and the H ii region surrounding the Trapezium cluster. Around ~15 % of the [C ii] emission arises from a different gas component without CO counterpart. The [C ii] excitation, PDR gas turbulence, line opacity (from [13C ii]) and role of the geometry of the illuminating stars with respect to the cloud are investigated. We construct maps of the L[C ii]/LFIR and LFIR/MGas ratios and show that L[C ii]/LFIR decreases from the extended cloud component (~10-2-10-3) to the more opaque star-forming cores (~10-3-10-4). The lowest values are reminiscent of the "[C ii] deficit" seen in local ultra-luminous IR galaxies hosting vigorous star formation. Spatial correlation analysis shows that the decreasing L[C ii]/LFIR ratio correlates better with the column density of dust through the molecular cloud than with LFIR/MGas. We conclude that the [C ii] emitting column relative to the total dust column along each line of sight is responsible for the observed L[C ii]/LFIR variations through the cloud.

Chemical complexity in the horsehead photodissociation region.

The interstellar medium is known to be chemically complex. Organic molecules with up to 11 atoms have been detected in the interstellar medium, and are believed to be formed on the ices around dust grains. The ices can be released into the gas-phase either through thermal desorption, when a newly formed star heats the medium around it and completely evaporates the ices; or through non-thermal desorption mechanisms, such as photodesorption, when a single far-UV photon releases only a few molecules from the ices. The first mechanism dominates in hot cores, hot corinos and strongly UV-illuminated PDRs, while the second dominates in colder regions, such as low UV-field PDRs. This is the case of the Horsehead were dust temperatures are approximately eual to 20-30 K, and therefore offers a clean environment to investigate the role of photodesorption. We have carried out an unbiased spectral line survey at 3, 2 and 1mm with the IRAM-30m telescope in the Horsehead nebula, with an unprecedented combination of bandwidth, high spectral resolution and sensitivity. Two positions were observed: the warm PDR and a cold condensation shielded from the UV field (dense core), located just behind the PDR edge. We summarize our recently published results from this survey and present the first detection of the complex organic molecules HCOOH, CH2CO, CH3CHO and CH3CCH in a PDR. These species together with CH3CN present enhanced abundances in the PDR compared to the dense core. This suggests that photodesorption is an efficient mechanism to release complex molecules into the gas-phase in far-UV illuminated regions.

Revised spectroscopic parameters of SH(+) from ALMA and IRAM 30m observations.

Hydrides represent the first steps of interstellar chemistry. Sulfanylium (SH(+)), in particular, is a key tracer of energetic processes. We used ALMA and the IRAM 30 m telescope to search for the lowest frequency rotational lines of SH(+) toward the Orion Bar, the prototypical photo-dissociation region illuminated by a strong UV radiation field. On the basis of previous Herschel/HIFI observations of SH(+), we expected to detect emission of the two SH(+) hyperfine structure (HFS) components of the NJ = 10-01 fine structure (FS) component near 346 GHz. While we did not observe any lines at the frequencies predicted from laboratory data, we detected two emission lines, each ~15 MHz above the SH(+) predictions and with relative intensities and HFS splitting expected for SH(+). The rest frequencies of the two newly detected lines are more compatible with the remainder of the SH(+) laboratory data than the single line measured in the laboratory near 346 GHz and previously attributed to SH(+). Therefore, we assign these new features to the two SH(+) HFS components of the NJ = 10-01 FS component and re-determine its spectroscopic parameters, which will be useful for future observations of SH(+), in particular if its lowest frequency FS components are studied. Our observations demonstrate the suitability of these lines for SH(+) searches at frequencies easily accessible from the ground.