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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)

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.

(Abridged) We investigate the impact of radiative feedback from massive stars on their natal cloud and focus on the transition from the HII region to the atomic PDR (crossing the ionisation front (IF)), and the subsequent transition to the molecular PDR (crossing the dissociation front (DF)). We use high-resolution near-IR integral field spectroscopic data from NIRSpec on JWST to observe the Orion Bar PDR as part of the PDRs4All JWST Early Release Science Program. The NIRSpec data reveal a forest of lines including, but not limited to, HeI, HI, and CI recombination lines, ionic lines, OI and NI fluorescence lines, Aromatic Infrared Bands (AIBs including aromatic CH, aliphatic CH, and their CD counterparts), CO2 ice, pure rotational and ro-vibrational lines from H2, and ro-vibrational lines HD, CO, and CH+, most of them detected for the first time towards a PDR. Their spatial distribution resolves the H and He ionisation structure in the Huygens region, gives insight into the geometry of the Bar, and confirms the large-scale stratification of PDRs. We observe numerous smaller scale structures whose typical size decreases with distance from Ori C and IR lines from CI, if solely arising from radiative recombination and cascade, reveal very high gas temperatures consistent with the hot irradiated surface of small-scale dense clumps deep inside the PDR. The H2 lines reveal multiple, prominent filaments which exhibit different characteristics. This leaves the impression of a "terraced" transition from the predominantly atomic surface region to the CO-rich molecular zone deeper in. This study showcases the discovery space created by JWST to further our understanding of the impact radiation from young stars has on their natal molecular cloud and proto-planetary disk, which touches on star- and planet formation as well as galaxy evolution., Comment: 52 pages, 30 figures, submitted to A&A

The JWST has captured the most detailed and sharpest infrared images ever taken of the inner region of the Orion Nebula, the nearest massive star formation region, and a prototypical highly irradiated dense photo-dissociation region (PDR). We investigate the fundamental interaction of far-ultraviolet photons with molecular clouds. The transitions across the ionization front (IF), dissociation front (DF), and the molecular cloud are studied at high-angular resolution. These transitions are relevant to understanding the effects of radiative feedback from massive stars and the dominant physical and chemical processes that lead to the IR emission that JWST will detect in many Galactic and extragalactic environments. Due to the proximity of the Orion Nebula and the unprecedented angular resolution of JWST, these data reveal that the molecular cloud borders are hyper structured at small angular scales of 0.1-1" (0.0002-0.002 pc or 40-400 au at 414 pc). A diverse set of features are observed such as ridges, waves, globules and photoevaporated protoplanetary disks. At the PDR atomic to molecular transition, several bright features are detected that are associated with the highly irradiated surroundings of the dense molecular condensations and embedded young star. Toward the Orion Bar PDR, a highly sculpted interface is detected with sharp edges and density increases near the IF and DF. This was predicted by previous modeling studies, but the fronts were unresolved in most tracers. A complex, structured, and folded DF surface was traced by the H2 lines. This dataset was used to revisit the commonly adopted 2D PDR structure of the Orion Bar. JWST provides us with a complete view of the PDR, all the way from the PDR edge to the substructured dense region, and this allowed us to determine, in detail, where the emission of the atomic and molecular lines, aromatic bands, and dust originate.

(Abridged) Mid-infrared observations of photodissociation regions (PDRs) are dominated by strong emission features called aromatic infrared bands (AIBs). The most prominent AIBs are found at 3.3, 6.2, 7.7, 8.6, and 11.2 $\mu$m. The most sensitive, highest-resolution infrared spectral imaging data ever taken of the prototypical PDR, the Orion Bar, have been captured by JWST. We provide an inventory of the AIBs found in the Orion Bar, along with mid-IR template spectra from five distinct regions in the Bar: the molecular PDR, the atomic PDR, and the HII region. We use JWST NIRSpec IFU and MIRI MRS observations of the Orion Bar from the JWST Early Release Science Program, PDRs4All (ID: 1288). We extract five template spectra to represent the morphology and environment of the Orion Bar PDR. The superb sensitivity and the spectral and spatial resolution of these JWST observations reveal many details of the AIB emission and enable an improved characterization of their detailed profile shapes and sub-components. While the spectra are dominated by the well-known AIBs at 3.3, 6.2, 7.7, 8.6, 11.2, and 12.7 $\mu$m, a wealth of weaker features and sub-components are present. We report trends in the widths and relative strengths of AIBs across the five template spectra. These trends yield valuable insight into the photochemical evolution of PAHs, such as the evolution responsible for the shift of 11.2 $\mu$m AIB emission from class B$_{11.2}$ in the molecular PDR to class A$_{11.2}$ in the PDR surface layers. This photochemical evolution is driven by the increased importance of FUV processing in the PDR surface layers, resulting in a "weeding out" of the weakest links of the PAH family in these layers. For now, these JWST observations are consistent with a model in which the underlying PAH family is composed of a few species: the so-called 'grandPAHs'., Comment: 25 pages, 10 figures, to appear in A&A

Massive stars disrupt their natal molecular cloud material through radiative and mechanical feedback processes. These processes have profound effects on the evolution of interstellar matter in our Galaxy and throughout the Universe, from the era of vigorous star formation at redshifts of 1-3 to the present day. The dominant feedback processes can be probed by observations of the Photo-Dissociation Regions (PDRs) where the far-ultraviolet photons of massive stars create warm regions of gas and dust in the neutral atomic and molecular gas. PDR emission provides a unique tool to study in detail the physical and chemical processes that are relevant for most of the mass in inter- and circumstellar media including diffuse clouds, proto-planetary disks and molecular cloud surfaces, globules, planetary nebulae, and star-forming regions. PDR emission dominates the infrared (IR) spectra of star-forming galaxies. Most of the Galactic and extragalactic observations obtained with the James Webb Space Telescope (JWST) will therefore arise in PDR emission. In this paper we present an Early Release Science program using the MIRI, NIRSpec, and NIRCam instruments dedicated to the observations of an emblematic and nearby PDR: the Orion Bar. These early JWST observations will provide template datasets designed to identify key PDR characteristics in JWST observations. These data will serve to benchmark PDR models and extend them into the JWST era. We also present the Science-Enabling products that we will provide to the community. These template datasets and Science-Enabling products will guide the preparation of future proposals on star-forming regions in our Galaxy and beyond and will facilitate data analysis and interpretation of forthcoming JWST observations., Comment: Submitted to PASP

We present the experimental InfraRed Multiple Photon Dissociation (IRMPD) spectrum and fragmentation mass spectrum of the irregular, cationic PAH dibenzo[a,l]pyrene (C$_{24}$H$_{14}^+$) in the 6-40 $\mu$m / 250-1650 cm$^{-1}$ range. The use of the the Free-Electron Laser for IntraCavity Experiments (FELICE) enabled us to record its Far-InfraRed (FIR) spectrum for the first time. We aim to understand how irregularity affects the infrared spectrum and fragmentation chemistry of PAHs. Dibenzo[a,l]pyrene is an asymmetric, non-planar molecule, for which all vibrational modes are in principle IR-active. Calculated harmonic Density Function Theory (DFT) and anharmonic Density Functional based Tight Binding Molecular Dynamics (DFTB-MD) spectra show a large wealth of bands, which match the experiment well, but with a few differences. The periphery of the molecule contains several edge geometries, but out of all possible modes in the 11-14 $\mu$m out-of-plane C-H bending region, only one band at 13.5 $\mu$m is prominent. This fact and the richness of the C-C stretching range make irregular PAHs a possible contributor to D-class interstellar spectra. The fragmentation mass spectra reveal facile 2H-loss and no [2C, 2H]-loss, which is attributed to the sterically hindered, non-planar cove region, which could protect irregular PAHs from radiation damage., Comment: Accepted for publication in The Journal of Molecular Spectroscopy

This work aims at exploring the potential energy surfaces of C$_{24}$H$_n${n=0,6,12,18,24} up to 20-25\,eV using the genetic algorithm in combination with the density functional based tight binding (DFTB) potential. The structural diversity of the non fragmented structures was analysed using order parameters which were chosen as the number of 5 or 6 carbon rings and the asphericity constant $\beta$. The most abundant and lowest energy population was found to correspond to a flakes population, constituted of isomers of variable shapes possessing a large number of 5 or 6-carbon rings. This population is characterized by a larger number of spherical isomers when $n_H/n_C$ increases. Simultaneously, the fraction of the pretzels population constituted of spherical isomers possessing fewer 5 or 6 carbon ring cycles increases. For all hydrogenation rates, the fraction of cages population remains extremely minor while the branched population is the highest energy population for all $n_H/n_C$ ratios. For all C$_{24}$H$_n${n=0,6,12,18,24} clusters, a detailed study of the evolution of the carbon ring size distribution as a function of energy clearly shows that the stability is correlated to the number of 6-carbon rings. A similar study for hybridization $sp^n$ (n=1-3) shows that the number of $sp^1$ carbon atoms increases with energy while globally the number of $sp^3$ carbon atoms increases with $n_H/n_C$. The average values of the ionization potentials of all populations were found to decrease when $n_H/n_C$ increases, ranging from 7.9\,eV down to 6.4\,eV that we correlated to carbon atoms hybridization $sp^n$ (n=1-3). These results are of astrophysical interest as they should be taken into account in astrophysical models especially regarding the role of carbonaceous species in the gas ionization., Comment: 37 pages, 13 figures

The study of the Aromatic Infrared Bands (AIBs) in astronomical environments has opened interesting spectroscopic questions on the effect of anharmonicity on the infrared (IR) spectrum of hot polycyclic aromatic hydrocarbons (PAHs) and related species in isolated conditions. The forthcoming James Webb Space Telescope will unveil unprecedented spatial and spectral details in the AIB spectrum; significant advancement is thus necessary now to model the infrared emission of PAHs, their presumed carriers, with enough detail to exploit the information content of the AIBs. This requires including anharmonicity in such models, and to do so systematically for all species included, requiring a difficult compromise between accuracy and efficiency. We performed a benchmark study to compare the performances of two methods in calculating anharmonic spectra, comparing them to available experimental data. One is a full quantum method, AnharmoniCaOs, relying on an ab initio potential, and the other relies on Molecular Dynamics simulations using a Density Functional based Tight Binding potential. The first one is found to be very accurate and detailed, but it becomes computationally very expensive for increasing temperature; the second is faster and can be used for arbitrarily high temperatures, but is less accurate. Still, its results can be used to model the evolution with temperature of isolated bands. We propose a new recipe to model anharmonic AIB emission using minimal assumptions on the general behaviour of band positions and widths with temperature, which can be defined by a small number of empirical parameters. Modelling accuracy will depend critically on these empirical parameters, allowing for an incremental improvement in model results, as better estimates become gradually available., Comment: accepted for publication on the Journal of Molecular Spectroscopy

We investigate the dependence upon charge of the heat capacities of the magic gold cluster Au20 obtained from density functional based tight binding theory within parallel tempering molecular dynamics and the multiple histogram method. The melting temperatures, determined from heat capacity curves, are found to be 1102 K for neutral Au20 and only 866 and 826 K for Au{20} cations and anions respectively. The present work proves that a single charge quantitatively affects the thermal properties of the twentymer even for a global property such as melting.

The PAH family of organic compounds (polycyclic aromatic hydrocarbons), involved in several fields of chemistry, has received particular attention in astrochemistry, where their vibrational spectroscopy, thermodynamic, dynamic, and fragmentation properties are now abundantly documented. This survey aims at drawing trends for low spin-multiplicity surfaces of PAHs bearing internal energies in the range 1-10 eV. It addresses some typical alternatives to the ground-state regular structures of PAHs, making explicit possible intramolecular rearrangements leading to high-lying minima. These isomerisations should be taken into consideration when addressing PAH processing in astrophysical conditions. The first part of this double-entry study focuses on the hydrogen-shifted forms, which bear both a carbene center and a saturated carbon. It rests upon DFT calculations mainly performed on two emblematic PAH representatives, coronene and pyrene, in their neutral and mono and multi-cationic states. Systematically searched for in neutral species, these H-shifted minima are lying 4-5 eV above the regular all-conjugated forms, and are separated by barriers of about one eV. General hydrogen-shifting is found to be easier for cationic species as the relative energies of their H-shifted minima are 1-1.5 eV lower than those for neutral species. As much as possible, classical knowledge and concepts of organic chemistry such as aromaticity and Clar's rules are invoked for result interpretation., Comment: 35 pages, accepted by Molecular Astrophysics

Recognized as important interstellar constituents, polycyclic aromatic hydrocarbons (PAHs) have been intensively studied in astrochemistry and their spectroscopy, thermodynamics, dynamics, and fragmentations are now amply documented. There exists typical alternatives to the ground-state regular planar structures of PAHs, as long as they bear internal energies in the range 1-10 eV. Resulting from intramolecular rearrangements, such high-lying minima on the potential- energy surfaces should be taken into consideration in the studies of PAH processing in astrophysical conditions. Resting upon DFT calculations mainly performed on two emblematic PAH representatives, coronene and pyrene, in their neutral and mono and multi-cationic states, this second survey addresses the following alternatives: (1) opened forms containing ethynyl or 2- butynyl groups, (2) vinylidene isomers, in which phenanthrene patterns are reorganized into dibenzofulvene ones, (3) twisted forms, where external CH=CH bonds can be partly twisted, and (4) bicyclobutane forms, in which the latter are integrated in saturated bicyclic forms. A few scenarios for elimination of fragments H, H2, C2H2 and C2H4 are explored. As far as possible, familiar concepts of organic chemistry, such as aromaticity or Clar's rules, are invoked for interpretations., Comment: 65 pages, accepted by Molecular Astrophysics

We present an algorithm and its parallel implementation for solving a self consistent problem as encountered in Hartree Fock or Density Functional Theory. The algorithm takes advantage of the sparsity of matrices through the use of local molecular orbitals. The implementation allows to exploit efficiently modern symmetric multiprocessing (SMP) computer architectures. As a first application, the algorithm is used within the density functional based tight binding method, for which most of the computational time is spent in the linear algebra routines (diagonalization of the Fock/Kohn-Sham matrix). We show that with this algorithm (i) single point calculations on very large systems (millions of atoms) can be performed on large SMP machines (ii) calculations involving intermediate size systems (1~000--100~000 atoms) are also strongly accelerated and can run efficiently on standard servers (iii) the error on the total energy due to the use of a cut-off in the molecular orbital coefficients can be controlled such that it remains smaller than the SCF convergence criterion., Comment: 13 pages, 11 figures