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Observing exoplanets through transmission spectroscopy supplies detailed information on their atmospheric composition, physics, and chemistry. Prior to JWST, these observations were limited to a narrow wavelength range across the near-ultraviolet to near-infrared, alongside broadband photometry at longer wavelengths. To understand more complex properties of exoplanet atmospheres, improved wavelength coverage and resolution are necessary to robustly quantify the influence of a broader range of absorbing molecular species. Here we present a combined analysis of JWST transmission spectroscopy across four different instrumental modes spanning 0.5-5.2 micron using Early Release Science observations of the Saturn-mass exoplanet WASP-39b. Our uniform analysis constrains the orbital and stellar parameters within sub-percent precision, including matching the precision obtained by the most precise asteroseismology measurements of stellar density to-date, and further confirms the presence of Na, K, H$_2$O, CO, CO$_2$, and SO$_2$ atmospheric absorbers. Through this process, we also improve the agreement between the transmission spectra of all modes, except for the NIRSpec PRISM, which is affected by partial saturation of the detector. This work provides strong evidence that uniform light curve analysis is an important aspect to ensuring reliability when comparing the high-precision transmission spectra provided by JWST., Comment: 34 pages, 11 figures, 3 tables. Nat Astron (2024)

Transmission spectroscopy of exoplanets has revealed signatures of water vapor, aerosols, and alkali metals in a few dozen exoplanet atmospheres. However, these previous inferences with the Hubble and Spitzer Space Telescopes were hindered by the observations' relatively narrow wavelength range and spectral resolving power, which precluded the unambiguous identification of other chemical species$-$in particular the primary carbon-bearing molecules. Here we report a broad-wavelength 0.5-5.5 $\mu$m atmospheric transmission spectrum of WASP-39 b, a 1200 K, roughly Saturn-mass, Jupiter-radius exoplanet, measured with JWST NIRSpec's PRISM mode as part of the JWST Transiting Exoplanet Community Early Release Science Team program. We robustly detect multiple chemical species at high significance, including Na (19$\sigma$), H$_2$O (33$\sigma$), CO$_2$ (28$\sigma$), and CO (7$\sigma$). The non-detection of CH$_4$, combined with a strong CO$_2$ feature, favours atmospheric models with a super-solar atmospheric metallicity. An unanticipated absorption feature at 4$\mu$m is best explained by SO$_2$ (2.7$\sigma$), which could be a tracer of atmospheric photochemistry. These observations demonstrate JWST's sensitivity to a rich diversity of exoplanet compositions and chemical processes., Comment: 41 pages, 4 main figures, 10 extended data figures, 4 tables. Under review in Nature

Quantum systems with exact analytic solutions are rare - challenging the realisation of excitation-free transport methods for many-body systems. Husimi's 1953 treatment of linearly driven harmonic oscillators constitutes an important exception, describing a wavepacket which is spatially translated but otherwise unperturbed by the driving. In this work, we experimentally demonstrate the application of Husimi's solution to an interacting many-body system, namely optically- and magnetically-trapped Bose-Einstein condensates subject to resonant and off-resonant linear magnetic driving potentials. The observed centre-of-mass motion is consistent with theory and shows minimal excitation of the displaced condensate - a highly desirable property of any condensate manipulation technique. We demonstrate transport 72 times faster than adiabatic rates, and a novel Husimi driving-based trap frequency measurement. We finally propose future applications based on our experimental results: an atom interferometry scheme, and methods for extended transport and precision control of one-body, few-body, and many-body systems via Husimi driving., Comment: Main Paper 6 pages, 4 figures. Supplementary Material 9 pages, 7 figures. Reader comments welcomed

Atomtronics deals with matter-wave circuits of ultra-cold atoms manipulated through magnetic or laser-generated guides with different shapes and intensities. In this way, new types of quantum networks can be constructed, in which coherent fluids are controlled with the know-how developed in the atomic and molecular physics community. In particular, quantum devices with enhanced precision, control and flexibility of their operating conditions can be accessed. Concomitantly, new quantum simulators and emulators harnessing on the coherent current flows can also be developed. Here, we survey the landscape of atomtronics-enabled quantum technology and draw a roadmap for the field in the near future. We review some of the latest progresses achieved in matter-wave circuits design and atom-chips. Atomtronic networks are deployed as promising platforms for probing many-body physics with a new angle and a new twist. The latter can be done both at the level of equilibrium and non-equilibrium situations. Numerous relevant problems in mesoscopic physics, like persistent currents and quantum transport in circuits of fermionic or bosonic atoms, are studied through a new lens. We summarize some of the atomtronics quantum devices and sensors. Finally, we discuss alkali-earth and Rydberg atoms as potential platforms for the realization of atomtronic circuits with special features., Comment: 113 latex pages, 83 figs. To be published in AVS Quantum Science

In this paper we describe the architecture of a Platform as a Service (PaaS) oriented to computing and data analysis. In order to clarify the choices we made, we explain the features using practical examples, applied to several known usage patterns in the area of HEP computing. The proposed architecture is devised to provide researchers with a unified view of distributed computing infrastructures, focusing in facilitating seamless access. In this respect the Platform is able to profit from the most recent developments for computing and processing large amounts of data, and to exploit current storage and preservation technologies, with the appropriate mechanisms to ensure security and privacy., Comment: 31 pages, 12 Figures

The interaction of ionizing and far-ultraviolet radiation with the interstellar medium is of great importance. It results in the formation of regions in which the gas is ionized, beyond which are photodissociation regions (PDRs) in which the gas transitions to its atomic and molecular form. Several numerical codes have been implemented to study these two main phases of the interstellar medium either dynamically or chemically. In this paper we present TORUS-3DPDR, a new self-consistent code for treating the chemistry of three-dimensional photoionization and photodissociation regions. It is an integrated code coupling the two codes TORUS, a hydrodynamics and Monte Carlo radiation transport code, and 3D-PDR, a photodissociation regions code. The new code uses a Monte Carlo radiative transfer scheme to account for the propagation of the ionizing radiation including the diffusive component as well as a ray-tracing scheme based on the HEALPix package in order to account for the escape probability and column density calculations. Here, we present the numerical techniques we followed and we show the capabilities of the new code in modelling three-dimensional objects including single or multiple sources. We discuss the effects introduced by the diffusive component of the UV field in determining the thermal balance of PDRs as well as the effects introduced by a multiple sources treatment of the radiation field. We find that diffuse radiation can positively contribute to the formation of CO. With this new code, three-dimensional synthetic observations for the major cooling lines are possible, for making feasible a detailed comparison between hydrodynamical simulations and observations., Comment: 17 pages, 10 Figures, accepted for publication in MNRAS. Comments welcome

We present a model of the photodissociation regions of NGC 4038, which is part of the Antennae galaxies. We have considered one-dimensional slabs of uniform density all having a maximum $A_V=10\,{\rm mag}$, interacting with plane-parallel radiation. The density range in our simulations spans four orders of magnitude ($100\le n\le 10^6\,{\rm cm}^{-3}$) and the UV field strength spans more than three orders of magnitude ($10\le\chi\le10^{4.5}$ multiples of the ${\rm Draine}$ field), from which we generated a grid of about 1400 simulations. We compare our results with Herschel SPIRE-FTS, CSO and ISO-LWS observations of eight CO transition lines ($J=1-0$ to $8-7$) and the [CI] 609\mu m and [OI] 146\mu m fine structure lines. We find that the molecular and atomic emission lines trace different gas components of NGC 4038, thus single emission models are insufficient to reproduce the observed values. In general, low-$J$ CO transition lines correspond to either low density regions interacting with low UV field strengths, or high density regions interacting with high UV field strengths. Higher $J$ CO transition lines are less dependent on the UV field strength and are fitted by gas with density $n\sim10^{4.5}-10^{5.2}\,{\rm cm}^{-3}$. We find that the observed fine structure line ratio of [CI] 609\mu m/[OI] 146\mu m is reproduced by clouds subject to weaker UV fields compared to the CO lines. We make estimates of the $X_{\rm CO}$ factor which relates the CO emission with the column density of molecular hydrogen, and find that it is less than the canonical Milky Way value., Comment: 12 pages, 6 figures, 3 tables, to appear in MNRAS

In order to study the temperature distribution of the extended gas within the Orion Kleinmann-Low nebula, we have mapped the emission by methyl cyanide (CH3CN) in its J=6_K-5_K, J=12_K-11_K, J=13_K-12_K, and J=14_K-13_K transitions at an average angular resolution of ~10 arcsec (22 arcsec for the 6_K-5_K lines), as part of a new 2D line survey of this region using the IRAM 30m telescope. These fully sampled maps show extended emission from warm gas to the northeast of IRc2 and the distinct kinematic signatures of the hot core and compact ridge source components. We have constructed population diagrams for the four sets of K-ladder emission lines at each position in the maps and have derived rotational excitation temperatures and total beam-averaged column densities from the fitted slopes. In addition, we have fitted LVG model spectra to the observations to determine best-fit physical parameters at each map position, yielding the distribution of kinetic temperatures across the region. The resulting temperature maps reveal a region of hot (T > 350 K) material surrounding the northeastern edge of the hot core, whereas the column density distribution is more uniform and peaks near the position of IRc2. We attribute this region of hot gas to shock heating caused by the impact of outflowing material from active star formation in the region, as indicated by the presence of broad CH3CN lines. This scenario is consistent with predictions from C-shock chemical models that suggest that gas-phase methyl cyanide survives in the post-shock gas and can be somewhat enhanced due to sputtering of grain mantles in the passing shock front., Comment: 24 pages, 20 figures, accepted for publication in A&A

We present a study of cyanoacetylene (HC3N) and cyanodiacetylene (HC5N) in Orion KL, through observations from two line surveys performed with the IRAM 30m telescope and the HIFI instrument on board the Herschel telescope. The frequency ranges covered are 80-280 GHz and 480-1906 GHz. We model the observed lines of HC3N, HC5N, their isotopologues (including DC3N), and vibrational modes, using a non-LTE radiative transfer code. To investigate the chemical origin of HC3N and DC3N in Orion KL, we use a time-dependent chemical model. We detect 40 lines of the ground state of HC3N and 68 lines of its 13C isotopologues. We also detect 297 lines of six vibrational modes of this molecule (nu_7, 2nu_7, 3nu_7, nu_6, nu_5, and nu_6+nu_7) and 35 rotational lines of the ground state of HC5N. We report the first tentative detection of DC3N in a giant molecular cloud with a DC3N/HC3N abundance ratio of 0.015. We provide column densities and isotopic and molecular abundances. We also perform a 2x2" map around Orion IRc2 and we present maps of HC3N lines and maps of lines of the HC3N vibrational modes nu_6 and nu_7. In addition, a comparison of our results for HC3N with those in other clouds allows us to derive correlations between the column density, the FWHM, the mass, and the luminosity of the clouds. The high column densities of HC3N obtained in the hot core, make this molecule an excellent tracer of hot and dense gas. In addition, the large frequency range covered reveals the need to consider a temperature and density gradient in the hot core in order to obtain better line fits. The high D/H ratio (comparable to that obtained in cold clouds) that we derive suggests a deuterium enrichment. Our chemical models indicate that the possible deuterated HC3N present in Orion KL is formed during the gas-phase. This fact provides new hints concerning the processes leading to deuteration., Comment: 50 pages, 33 figures, 13 tables. Accepted for publication in A&A

We present a study of the sulfur-bearing species detected in a line confusion-limited survey towards Orion KL performed with the IRAM 30m telescope in the range 80-281 GHz. The study is part of an analysis of the line survey divided into families of molecules. Our aim is to derive accurate physical conditions and molecular abundances in the different components of Orion KL from observed SO and SO2 lines. First we assumed LTE conditions obtain rotational temperatures. We then used a radiative transfer model, assuming either LVG or LTE excitation to derive column densities of these molecules in the different components of Orion KL. We have detected 68 lines of SO, 34SO, 33SO, and S18O and 653 lines of SO2, 34SO2, 33SO2, SO18O and SO2 v2=1. We provide column densities for all of them and also upper limits for the column densities of S17O, 36SO, 34S18O, SO17O and 34SO2 v2=1 and for several undetected sulfur-bearing species. In addition, we present 2'x2' maps around Orion IRc2 of SO2 transitions with energies from 19 to 131 K and also maps with four transitions of SO, 34SO and 34SO2. We observe an elongation of the gas along the NE-SW direction. An unexpected emission peak appears at 20.5 km/s in most lines of SO and SO2. A study of the spatial distribution of this emission feature shows that it is a new component ~5" in diameter, which lies ~4" west of IRc2. We suggest the emission from this feature is related to shocks associated to the BN object. The highest column densities for SO and SO2 are found in the high-velocity plateau (a region dominated by shocks) and in the hot core. These values are up to three orders of magnitude higher than the results for the ridge components. We also find high column densities for their isotopologues in both components. Therefore, we conclude that SO and SO2 are good tracers, not only of regions affected by shocks, but also of regions with warm dense gas., Comment: Paper (ref AA/2013/21285) accepted for publication by A&A. 52 Pages, 26 figures, 13 tables

We present a 52-671um spectral scan toward SgrA* taken with the PACS and SPIRE spectrometers onboard Herschel. The achieved angular resolution allows us to separate, for the first time at far-IR wavelengths, the emission toward the central cavity (gas in the inner central parsec of the galaxy) from that of the surrounding circum-nuclear disk. The spectrum toward SgrA* is dominated by strong [OIII], [OI], [CII], [NIII], [NII], and [CI] fine structure lines (in decreasing order of luminosity) arising in gas irradiated by UV-photons from the central stellar cluster. In addition, rotationally excited lines of 12CO (from J=4-3 to 24-23), 13CO, H2O, OH, H3O+, HCO+ and HCN, as well as ground-state absorption lines of OH+, H2O+, H3O+, CH+, H2O, OH, HF, CH and NH are detected. The excitation of the 12CO ladder is consistent with a hot isothermal component at Tk ~ 10^{3.1} K and n(H2)< 10^4 cm^{-3}. It is also consistent with a distribution of temperature components at higher density with most CO at Tk<300 K. The detected molecular features suggest that, at present, neither very enhanced X-ray, nor cosmic-ray fluxes play a dominant role in the heating of the hot molecular gas. The hot CO component (either the bulk of the CO column or just a small fraction depending on the above scenario) results from a combination of UV- and shock-driven heating. If irradiated dense clumps/clouds do not exist, shocks likely dominate the heating of the hot molecular gas. This is consistent with the high-velocity gas detected toward SgrA*., Comment: 20 pages, 3 figures, 1 table. Accepted for publication in Astrophysical Journal Letters

Photodissociation regions (PDRs) define the transition zone between an ionized and a dark molecular region. They consist of neutral gas which interacts with far-ultraviolet radiation and are characterized by strong infrared line emission. Various numerical codes treating one-dimensional PDRs have been developed in the past, simulating the complexity of chemical reactions occurring and providing a better understanding of the structure of a PDR. In this paper we present the three-dimensional code, 3D-PDR, which can treat PDRs of arbitrary density distribution. The code solves the chemistry and the thermal balance self-consistently within a given three-dimensional cloud. It calculates the total heating and cooling functions at any point in a given PDR by adopting an escape probability method. It uses a HEALPix-based ray-tracing scheme to evaluate the attenuation of the far-ultraviolet radiation in the PDR and the propagation of the far-infrared/submm line emission out of the PDR. We present benchmarking results and apply 3D-PDR to i) a uniform-density spherical cloud interacting with a plane-parallel external radiation field, ii) a uniform-density spherical cloud interacting with a two-component external radiation field, and iii) a cometary globule interacting with a plane-parallel external radiation field. We find that the code is able to reproduce the benchmarking results of various other one-dimensional numerical codes treating PDRs. We also find that the accurate treatment of the radiation field in the fully three-dimensional treatment of PDRs can in some cases leads to different results when compared to a standard one-dimensional treatment., Comment: 19 pages, 11 figures, accepted for publication in MNRAS

We have used the Herschel-HIFI instrument to observe interstellar nitrogen hydrides along the sight-lines towards W49N and G10.6-0.4 in order to elucidate the production pathways leading to nitrogen-bearing species in diffuse gas. All detections show absorption by foreground material over a wide range of velocities, as well as absorption associated directly with the hot-core source itself. As in the previously published observations towards G10.6-0.4, the NH, NH2 and NH3 spectra towards W49N show strikingly similar and non-saturated absorption features. We decompose the absorption of the foreground material towards W49N into different velocity components in order to investigate whether the relative abundances vary among the velocity components, and, in addition, we re-analyse the absorption lines towards G10.6-0.4 in the same manner. Abundances, with respect to molecular hydrogen, in each velocity component are estimated using CH. The analysis points to a co-existence of the nitrogen hydrides in diffuse or translucent interstellar gas with a high molecular fraction. Towards both sources, we find that NH is always at least as abundant as both o-NH2 and o-NH3, in sharp contrast to previous results for dark clouds. We find relatively constant N(NH)/N(o-NH3) and N(o-NH2)/N(o-NH3) ratios with mean values of 3.2 and 1.9 towards W49N, and 5.4 and 2.2 towards G10.6-0.4, respectively. The mean abundance of o-NH3 is ~2x10^-9 towards both sources. The nitrogen hydrides also show linear correlations with CN and HNC towards both sources, and looser correlations with CH. The upper limits on the NH+ abundance indicate column densities < 2 - 14 % of N(NH). Surprisingly low values of the ammonia ortho-to-para ratio are found in both sources, ~0.5 - 0.7 +- 0.1. This result cannot be explained by current models as we had expected to find a value of unity or higher., Comment: 35 pages, 74 figures

We present for the first time a detailed study of the properties of molecular gas in metal-rich environments such as early-type galaxies (ETGs). We have explored Photon-Dominated Region (PDR) chemistry for a wide range of physical conditions likely to be appropriate for these sources. We derive fractional abundances of the 20 most chemically reactive species as a function of the metallicity, as a function of the optical depth and for various volume number gas densities, Far-Ultra Violet (FUV) radiation fields and cosmic ray ionisation rates. We also investigate the response of the chemistry to the changes in $\alpha-$element enhancement as seen in ETGs. We find that the fractional abundances of CS, H$_{2}$S, H$_{2}$CS, H$_{2}$O, H$_{3}$O$^{+}$, HCO$^{+}$ and H$_{2}$CN seem invariant to an increase of metallicity whereas C$^{+}$, CO, C$_{2}$H, CN, HCN, HNC and OCS appear to be the species most sensitive to this change. The most sensitive species to the change in the fractional abundance of $\alpha-$elements are C$^{+}$, C, CN, HCN, HNC, SO, SO$_{2}$, H$_{2}$O and CS. Finally, we provide line brightness ratios for the most abundant species, especially in the range observable with ALMA. Discussion of favorable line ratios to use for the estimation of super-solar metallicities and $\alpha$-elements are also provided., Comment: 15 pages, 6 figures, 4 tables, Accepted for publication into MNRAS

Models of pure gas-phase chemistry in well-shielded regions of molecular clouds predict relatively high levels of molecular oxygen, O2, and water, H2O. Contrary to expectation, the space missions SWAS and Odin found only very small amounts of water vapour and essentially no O2 in the dense star-forming interstellar medium. Only toward rho Oph A did Odin detect a weak line of O2 at 119 GHz in a beam size of 10 arcmin. A larger telescope aperture such as that of the Herschel Space Observatory is required to resolve the O2 emission and to pinpoint its origin. We use the Heterodyne Instrument for the Far Infrared aboard Herschel to obtain high resolution O2 spectra toward selected positions in rho Oph A. These data are analysed using standard techniques for O2 excitation and compared to recent PDR-like chemical cloud models. The 487.2GHz line was clearly detected toward all three observed positions in rho Oph A. In addition, an oversampled map of the 773.8GHz transition revealed the detection of the line in only half of the observed area. Based on their ratios, the temperature of the O2 emitting gas appears to vary quite substantially, with warm gas (> 50 K) adjacent to a much colder region, where temperatures are below 30 K. The exploited models predict O2 column densities to be sensitive to the prevailing dust temperatures, but rather insensitive to the temperatures of the gas. In agreement with these model, the observationally determined O2 column densities seem not to depend strongly on the derived gas temperatures, but fall into the range N(O2) = (3 to >6)e15/cm^2. Beam averaged O2 abundances are about 5e-8 relative to H2. Combining the HIFI data with earlier Odin observations yields a source size at 119 GHz of about 4 - 5 arcmin, encompassing the entire rho Oph A core., Comment: 10 pages, 8 figures intended for publication in A&A

Herschel/HIFI observations have revealed the presence of widespread absorption by hydrogen fluoride (HF) J = 1-0 rotational transition, toward a number of Galactic sources. We present observations of HF J = 1-0 toward the high-mass star-forming region Sagittarius B2(M). The spectrum obtained shows a complex pattern of absorption, with numerous features covering a wide range of local standard of rest velocities (-130 to 100 km -1). An analysis of this absorption yields HF abundances relative to H2 of ~1.3 {\times}10-8, in most velocity intervals. This result is in good agreement with estimates from chemical models, which predict that HF should be the main reservoir of gas-phase fluorine under a wide variety of interstellar conditions. Interestingly, we also find velocity intervals in which the HF spectrum shows strong absorption features that are not present, or are very weak, in spectra of other molecules, such as 13CO (1-0) and CS (2-1). HF absorption reveals components of diffuse clouds with small extinction that can be studied for the first time. Another interesting observation is that water is significantly more abundant than hydrogen fluoride over a wide range of velocities toward Sagittarius B2(M), in contrast to the remarkably constant H2O/HF abundance ratio with average value close to unity measured toward other Galactic sources.

As part of a far-infrared (FIR) spectral scan with Herschel/PACS, we present the first detection of the hydroxyl radical (OH) towards the Orion Bar photodissociation region (PDR). Five OH rotational Lambda-doublets involving energy levels out to E_u/k~511 K have been detected (at ~65, ~79, ~84, ~119 and ~163um). The total intensity of the OH lines is I(OH)~5x10^-4 erg s^-1 cm^-2 sr^-1. The observed emission of rotationally excited OH lines is extended and correlates well with the high-J CO and CH^+ J=3-2 line emission (but apparently not with water vapour), pointing towards a common origin. Nonlocal, non-LTE radiative transfer models including excitation by the ambient FIR radiation field suggest that OH arises in a small filling factor component of warm (Tk~160-220 K) and dense (n_H~10^{6-7} cm^-3) gas with source-averaged OH column densities of ~10^15 cm^-2. High density and temperature photochemical models predict such enhanced OH columns at low depths (A_V<1) and small spatial scales (~10^15 cm), where OH formation is driven by gas-phase endothermic reactions of atomic oxygen with molecular hydrogen. We interpret the extended OH emission as coming from unresolved structures exposed to far-ultraviolet (FUV) radiation near the Bar edge (photoevaporating clumps or filaments) and not from the lower density "interclump" medium. Photodissociation leads to OH/H2O abundance ratios (>1) much higher than those expected in equally warm regions without enhanced FUV radiation fields., Comment: Accepted for publication in A&A Letters. Figure B.2. is bitmapped to lower resolution

The influence of turbulent mixing on the chemistry of the interstellar medium has so far received little attention. Previous studies of this effect have suggested that it might play an important role in mixing the various phases of the interstellar medium. In this paper we examine the potential effects of turbulent diffusion on the deuterium chemistry within molecular clouds. We find that such mixing acts to reduce the efficiency of deuteration in these clouds by increasing the ionization fraction and reducing freeze-out of heavy molecules. This leads to lower abundances for many deuterated species. We also examine the influence of turbulent mixing on the transition from atomic hydrogen to H2 and from atomic deuterium to HD near the cloud edge. We find that including turbulent diffusion in our models serves to push these transitions deeper into the cloud and helps maintain a higher atomic fraction throughout the cloud envelope. Based on these findings, we propose a new process to account for the significant scatter in the observed atomic D/H ratio for galactic sightlines extending beyond the Local Bubble. Although several mechanisms have been put forward to explain this scatter, they are unable to fully account for the range in D/H values. We suggest a scenario in which turbulent mixing of atomic and molecular gas at the edges of molecular clouds causes the observed atomic D/H ratio to vary by a factor of ~2., Comment: 14 pages, 14 figures, accepted for publication in ApJ

We have examined methanol emission from Orion KL with of the {\em Herschel}/HIFI instrument, and detected two methanol bands centered at 524 GHz and 1061 GHz. The 524 GHz methanol band (observed in HIFI band 1a) is dominated by the isolated $\Delta$J$=$0, K$=-4\rightarrow$-3, v$_t$$=$0 Q branch, and includes 25 E-type and 2 A-type transitions. The 1061 GHz methanol band (observed in HIFI band 4b) is dominated by the $\Delta$J$=$0, K$=7\rightarrow$6, v$_t$$=$0 Q branch transitions which are mostly blended. We have used the isolated E-type v$_t$$=$0 methanol transitions to explore the physical conditions in the molecular gas. With HIFI's high velocity resolution, the methanol emission contributed by different spatial components along the line of sight toward Orion KL (hot core, low velocity flow, and compact ridge) can be distinguished and studied separately. The isolated transitions detected in these bands cover a broad energy range (upper state energy ranging from 80 K to 900 K), which provides a unique probe of the thermal structure in each spatial component. The observations further show that the compact ridge is externally heated. These observations demonstrate the power of methanol lines as probes of the physical conditions in warm regions in close proximity to young stars., Comment: 8 pages, 9 figures, accepted for publication in Astronomy & Astrophysics

We report observations of the reactive molecular ions OH$^+$, H$_2$O$^+$, and H$_3$O$^+$ towards Orion KL with Herschel/HIFI. All three $N=1-0$ fine-structure transitions of OH$^+$ at 909, 971, and 1033GHz and both fine-structure components of the doublet {\it ortho}-H$_2$O$^+$ $1_{11}-0_{00}$ transition at 1115 and 1139GHz were detected; an upper limit was obtained for H$_3$O$^+$. OH$^+$ and H$_2$O$^+$ are observed purely in absorption, showing a narrow component at the source velocity of 9 kms$^{-1}$, and a broad blueshifted absorption similar to that reported recently for HF and {\it para}-H$_{2}^{18}$O, and attributed to the low velocity outflow of Orion KL. We estimate column densities of OH$^+$ and H$_2$O$^+$ for the 9 km s$^{-1}$ component of $9 \pm 3 \times 10^{12}$cm$^{-2}$ and $7 \pm 2 \times 10^{12}$cm$^{-2}$, and those in the outflow of $1.9 \pm 0.7 \times 10^{13}$cm$^{-2}$ and $1.0 \pm 0.3 \times 10^{13}$cm$^{-2}$. Upper limits of $2.4\times 10^{12}$cm$^{-2}$ and $8.7\times 10^{12}$cm$^{-2}$ were derived for the column densities of {\it ortho} and {\it para}-H$_3$O$^+$ from transitions near 985 and 1657GHz. The column densities of the three ions are up to an order of magnitude lower than those obtained from recent observations of W31C and W49N. The comparatively low column densities may be explained by a higher gas density despite the assumption of a very high ionization rate., Comment: 5 pages, 1 figure. Accepted to and to be published in the Herschel HIFI special issue of A\&A Letters

In contrast with numerous studies on the physical and chemical structure of low- and high-mass protostars, much less is known about their intermediate-mass counterparts, a class of objects that could help to elucidate the mechanisms of star formation on both ends of the mass range. We present the first results from a rich HIFI spectral dataset on an intermediate-mass protostar, OMC2-FIR4, obtained in the CHESS (Chemical HErschel SurveyS of star forming regions) key programme. The more than 100 methanol lines detected between 554 and 961 GHz cover a range in upper level energy of 40 to 540 K. Our physical interpretation focusses on the hot core, but likely the cold envelope and shocked regions also play a role in reality, because an analysis of the line profiles suggests the presence of multiple emission components. An upper limit of 10^-6 is placed on the methanol abundance in the hot core, using a population diagram, large-scale source model and other considerations. This value is consistent with abundances previously seen in low-mass hot cores. Furthermore, the highest energy lines at the highest frequencies display asymmetric profiles, which may arise from infall around the hot core., Comment: 2 figures, accepted for publication in the A&A Herschel-HIFI special issue

We report the detection of more than 48 velocity-resolved ground rotational state transitions of H2(16)O, H2(18)O, and H2(17)O - most for the first time - in both emission and absorption toward Orion KL using Herschel/HIFI. We show that a simple fit, constrained to match the known emission and absorption components along the line of sight, is in excellent agreement with the spectral profiles of all the water lines. Using the measured H2(18)O line fluxes, which are less affected by line opacity than their H2(16)O counterparts, and an escape probability method, the column densities of H2(18)O associated with each emission component are derived. We infer total water abundances of 7.4E-5, 1.0E-5, and 1.6E-5 for the plateau, hot core, and extended warm gas, respectively. In the case of the plateau, this value is consistent with previous measures of the Orion-KL water abundance as well as those of other molecular outflows. In the case of the hot core and extended warm gas, these values are somewhat higher than water abundances derived for other quiescent clouds, suggesting that these regions are likely experiencing enhanced water-ice sublimation from (and reduced freeze-out onto) grain surfaces due to the warmer dust in these sources., Comment: 5 pages, 2 figures

To investigate the accretion and feedback processes in massive star formation, we analyze the shapes of emission lines from hot molecular cores, whose asymmetries trace infall and expansion motions. The high-mass star forming region SgrB2(M) was observed with Herschel/HIFI (HEXOS key project) in various lines of HCN and its isotopologues, complemented by APEX data. The observations are compared to spherically symmetric, centrally heated models with density power-law gradient and different velocity fields (infall or infall+expansion), using the radiative transfer code RATRAN. The HCN line profiles are asymmetric, with the emission peak shifting from blue to red with increasing J and decreasing line opacity (HCN to H$^{13}$CN). This is most evident in the HCN 12--11 line at 1062 GHz. These line shapes are reproduced by a model whose velocity field changes from infall in the outer part to expansion in the inner part. The qualitative reproduction of the HCN lines suggests that infall dominates in the colder, outer regions, but expansion dominates in the warmer, inner regions. We are thus witnessing the onset of feedback in massive star formation, starting to reverse the infall and finally disrupting the whole molecular cloud. To obtain our result, the THz lines uniquely covered by HIFI were critically important., Comment: A&A, HIFI special issue, accepted

Observations of HDO are an important complement for studies of water, because they give strong constraints on the formation processes -- grain surfaces versus energetic process in the gas phase, e.g. in shocks. The HIFI observations of multiple transitions of HDO in Sgr~B2(M) presented here allow the determination of the HDO abundance throughout the envelope, which has not been possible before with ground-based observations only. The abundance structure has been modeled with the spherical Monte Carlo radiative transfer code RATRAN, which also takes radiative pumping by continuum emission from dust into account. The modeling reveals that the abundance of HDO rises steeply with temperature from a low abundance ($2.5\times 10^{-11}$) in the outer envelope at temperatures below 100~K through a medium abundance ($1.5\times 10^{-9}$) in the inner envelope/outer core, at temperatures between 100 and 200~K, and finally a high abundance ($3.5\times 10^{-9}$) at temperatures above 200~K in the hot core., Comment: A&A HIFI special issue, accepted

In the past decade, much progress has been made in characterising the processes leading to the enhanced deuterium fractionation observed in the ISM and in particular in the cold, dense parts of star forming regions such as protostellar envelopes. Very high molecular D/H ratios have been found for saturated molecules and ions. However, little is known about the deuterium fractionation in radicals, even though simple radicals often represent an intermediate stage in the formation of more complex, saturated molecules. The imidogen radical NH is such an intermediate species for the ammonia synthesis in the gas phase. Herschel/HIFI represents a unique opportunity to study the deuteration and formation mechanisms of such species, which are not observable from the ground. We searched here for the deuterated radical ND in order to determine the deuterium fractionation of imidogen and constrain the deuteration mechanism of this species. We observed the solar-mass Class 0 protostar IRAS16293-2422 with the heterodyne instrument HIFI as part of the Herschel key programme CHESS (Chemical HErschel Surveys of Star forming regions). The deuterated form of the imidogen radical ND was detected and securely identified with 2 hyperfine component groups of its fundamental transition in absorption against the continuum background emitted from the nascent protostar. The 3 groups of hyperfine components of its hydrogenated counterpart NH were also detected in absorption. We derive a very high deuterium fractionation with an [ND]/[NH] ratio of between 30 and 100%. The deuterium fractionation of imidogen is of the same order of magnitude as that in other molecules, which suggests that an efficient deuterium fractionation mechanism is at play. We discuss two possible formation pathways for ND, by means of either the reaction of N+ with HD, or deuteron/proton exchange with NH., Comment: Accepted; To appear in A&A Herschel/HIFI Special Issue

We present the first high spectral resolution observations of Orion KL in the frequency ranges 1573.4 - 1702.8 GHz (band 6b) and 1788.4 - 1906.8 GHz (band 7b) obtained using the HIFI instrument on board the Herschel Space Observatory. We characterize the main emission lines found in the spectrum, which primarily arise from a range of components associated with Orion KL including the hot core, but also see widespread emission from components associated with molecular outflows traced by H2O, SO2, and OH. We find that the density of observed emission lines is significantly diminished in these bands compared to lower frequency Herschel/HIFI bands., Comment: Accepted for publication in the Herschel HIFI special issue of Astronomy and Astrophysics Letters, 5 pages, 3 figures

Despite the low elemental deuterium abundance in the Galaxy, enhanced molecular D/H ratios have been found in the environments of low-mass star forming regions, and in particular the Class 0 protostar IRAS 16293-2422. The CHESS (Chemical HErschel Surveys of Star forming regions) Key Program aims at studying the molecular complexity of the interstellar medium. The high sensitivity and spectral resolution of the HIFI instrument provide a unique opportunity to observe the fundamental 1,1,1 - 0,0,0 transition of the ortho-D2O molecule, inaccessible from the ground, and to determine the ortho-to-para D2O ratio. We have detected the fundamental transition of the ortho-D2O molecule at 607.35 GHz towards IRAS 16293-2422. The line is seen in absorption with a line opacity of 0.62 +/- 0.11 (1 sigma). From the previous ground-based observations of the fundamental 1,1,0 - 1,0,1 transition of para-D2O seen in absorption at 316.80 GHz we estimate a line opacity of 0.26 +/- 0.05 (1 sigma). We show that the observed absorption is caused by the cold gas in the envelope of the protostar. Using these new observations, we estimate for the first time the ortho to para D2O ratio to be lower than 2.6 at a 3 sigma level of uncertainty, to be compared with the thermal equilibrium value of 2:1., Comment: 5 pages, 5 figures, accepted the A&A HIFI Special Issue as a letter

We present observations of twelve rotational transitions of H2O-16, H2O-18, and H2O-17 toward the massive star-forming region NGC 6334 I, carried out with Herschel/HIFI as part of the guaranteed time key program Chemical HErschel Surveys of Star forming regions (CHESS). We analyze these observations to obtain insights into physical processes in this region. We identify three main gas components (hot core, cold foreground, and outflow) in NGC 6334 I and derive the physical conditions in these components. The hot core, identified by the emission in highly excited lines, shows a high excitation temperature of 200 K, whereas water in the foreground component is predominantly in the ortho- and para- ground states. The abundance of water varies between 4 10^-5 (outflow) and 10^-8 (cold foreground gas). This variation is most likely due to the freeze-out of water molecules onto dust grains. The H2O-18/H2O-17 abundance ratio is 3.2, which is consistent with the O-18/O-17 ratio determined from CO isotopologues. The ortho/para ratio in water appears to be relatively low 1.6(1) in the cold, quiescent gas, but close to the equilibrium value of three in the warmer outflow material (2.5(0.8))., Comment: 7 pages, 3 figures, accepted by A&A

The HIFI instrument on board the Herschel Space Observatory has been used to observe interstellar nitrogen hydrides along the sight-line towards G10.6-0.4 in order to improve our understanding of the interstellar chemistry of nitrogen. We report observations of absorption in NH N=1-0, J=2-1 and ortho-NH2 1_1,1-0_0,0. We also observed ortho-NH3 1_0-0_0, and 2_0-1_0, para-NH3 2_1-1_1, and searched unsuccessfully for NH+. All detections show emission and absorption associated directly with the hot-core source itself as well as absorption by foreground material over a wide range of velocities. All spectra show similar, non-saturated, absorption features, which we attribute to diffuse molecular gas. Total column densities over the velocity range 11-54 km/s are estimated. The similar profiles suggest fairly uniform abundances relative to hydrogen, approximately 6*10^-9, 3*10^-9, and 3*10^-9 for NH, NH2, and NH3, respectively. These abundances are discussed with reference to models of gas-phase and surface chemistry., Comment: 5 pages, 3 figures, 2 online pages with 2 figures. Accepted for publication in A&A July 6 (Herschel/HIFI special issue)

We present initial results from the Herschel GT key program: Herschel observations of EXtra-Ordinary Sources (HEXOS) and outline the promise and potential of spectral surveys with Herschel/HIFI. The HIFI instrument offers unprecedented sensitivity, as well as continuous spectral coverage across the gaps imposed by the atmosphere, opening up a largely unexplored wavelength regime to high-resolution spectroscopy. We show the spectrum of Orion KL between 480 and 560 GHz and from 1.06 to 1.115 THz. From these data, we confirm that HIFI separately measures the dust continuum and spectrally resolves emission lines in Orion KL. Based on this capability we demonstrate that the line contribution to the broad-band continuum in this molecule-rich source is ~20-40% below 1 THz and declines to a few percent at higher frequencies. We also tentatively identify multiple transitions of HD18O in the spectra. The first detection of this rare isotopologue in the interstellar medium suggests that HDO emission is optically thick in the Orion hot core with HDO/H2O ~ 0.02. We discuss the implications of this detection for the water D/H ratio in hot cores., Comment: 6 pages, 5 figures, accepted and to be published in Herschel HIFI special issue of A&A Letters

We discuss the detection of absorption by interstellar hydrogen fluoride (HF) along the sight line to the submillimeter continuum sources W49N and W51. We have used Herschel's HIFI instrument in dual beam switch mode to observe the 1232.4762 GHz J = 1 - 0 HF transition in the upper sideband of the band 5a receiver. We detected foreground absorption by HF toward both sources over a wide range of velocities. Optically thin absorption components were detected on both sight lines, allowing us to measure - as opposed to obtain a lower limit on - the column density of HF for the first time. As in previous observations of HF toward the source G10.6-0.4, the derived HF column density is typically comparable to that of water vapor, even though the elemental abundance of oxygen is greater than that of fluorine by four orders of magnitude. We used the rather uncertain N(CH)-N(H2) relationship derived previously toward diffuse molecular clouds to infer the molecular hydrogen column density in the clouds exhibiting HF absorption. Within the uncertainties, we find that the abundance of HF with respect to H2 is consistent with the theoretical prediction that HF is the main reservoir of gas-phase fluorine for these clouds. Thus, hydrogen fluoride has the potential to become an excellent tracer of molecular hydrogen, and provides a sensitive probe of clouds of small H2 column density. Indeed, the observations of hydrogen fluoride reported here reveal the presence of a low column density diffuse molecular cloud along the W51 sight line, at an LSR velocity of ~ 24kms-1, that had not been identified in molecular absorption line studies prior to the launch of Herschel., Comment: 4 pages, 3 figures, A&A Letter special issue, accepted on 07/13/2010

We report a detection of the fundamental rotational transition of hydrogen fluoride in absorption towards Orion KL using Herschel/HIFI. After the removal of contaminating features associated with common molecules ("weeds"), the HF spectrum shows a P-Cygni profile, with weak redshifted emission and strong blue-shifted absorption, associated with the low-velocity molecular outflow. We derive an estimate of 2.9 x 10^13 cm^-2 for the HF column density responsible for the broad absorption component. Using our best estimate of the H2 column density within the low-velocity molecular outflow, we obtain a lower limit of ~1.6 x 10^-10 for the HF abundance relative to hydrogen nuclei, corresponding to 0.6% of the solar abundance of fluorine. This value is close to that inferred from previous ISO observations of HF J=2--1 absorption towards Sgr B2, but is in sharp contrast to the lower limit of 6 x 10^-9 derived by Neufeld et al. (2010) for cold, foreground clouds on the line of sight towards G10.6-0.4., Comment: 5 pages, 3 figures, paper to be published in the Herschel special issue of A&A letters

We performed a sensitive search for the ground-state emission lines of ortho- and para-water vapor in the DM Tau protoplanetary disk using the Herschel/HIFI instrument. No strong lines are detected down to 3sigma levels in 0.5 km/s channels of 4.2 mK for the 1_{10}--1_{01} line and 12.6 mK for the 1_{11}--0_{00} line. We report a very tentative detection, however, of the 1_{10}--1_{01} line in the Wide Band Spectrometer, with a strength of T_{mb}=2.7 mK, a width of 5.6 km/s and an integrated intensity of 16.0 mK km/s. The latter constitutes a 6sigma detection. Regardless of the reality of this tentative detection, model calculations indicate that our sensitive limits on the line strengths preclude efficient desorption of water in the UV illuminated regions of the disk. We hypothesize that more than 95-99% of the water ice is locked up in coagulated grains that have settled to the midplane., Comment: 5 pages, 3 figures. Accepted for publication in the Herschel HIFI special issue of A&A

We have observed CH absorption lines ($J=3/2, N=1 \leftarrow J=1/2, N=1$) against the continuum source Sgr~B2(M) using the \textit{Herschel}/HIFI instrument. With the high spectral resolution and wide velocity coverage provided by HIFI, 31 CH absorption features with different radial velocities and line widths are detected and identified. The narrower line width and lower column density clouds show `spiral arm' cloud characteristics, while the absorption component with the broadest line width and highest column density corresponds to the gas from the Sgr~B2 envelope. The observations show that each `spiral arm' harbors multiple velocity components, indicating that the clouds are not uniform and that they have internal structure. This line-of-sight through almost the entire Galaxy offers unique possibilities to study the basic chemistry of simple molecules in diffuse clouds, as a variety of different cloud classes are sampled simultaneously. We find that the linear relationship between CH and H$_2$ column densities found at lower $A_V$ by UV observations does not continue into the range of higher visual extinction. There, the curve flattens, which probably means that CH is depleted in the denser cores of these clouds., Comment: Accepted for publication in A&A, HIFI Special Issue

In contrast to extensively studied dense star-forming cores, little is known about diffuse gas surrounding star-forming regions. We study molecular gas in the high-mass star-forming region NGC6334I, which contains diffuse, quiescent components that are inconspicuous in widely used molecular tracers such as CO. We present Herschel/HIFI observations of CH toward NGC6334I observed as part of the CHESS key program. HIFI resolves the hyperfine components of its J=3/2-1/2 transition, observed in both emission and absorption. The CH emission appears close to the systemic velocity of NGC6334I, while its measured linewidth of 3 km/s is smaller than previously observed in dense gas tracers such as NH3 and SiO. The CH abundance in the hot core is 7 10^-11, two to three orders of magnitude lower than in diffuse clouds. While other studies find distinct outflows in, e.g., CO and H2O toward NGC6334I, we do not detect outflow signatures in CH. To explain the absorption signatures, at least two absorbing components are needed at -3.0 and +6.5 km/s with N(CH)=7 10^13 and 3 10^13 cm^-2. Two additional absorbing clouds are found at +8.0 and 0.0 km/s, both with N(CH)=2 10^13 cm^-2. Turbulent linewidths for the four absorption components vary between 1.5 and 5.0 km/s in FWHM. We constrain physical properties of our CH clouds by matching our CH absorbers with other absorption signatures. In the hot core, molecules such as H2O and CO trace gas that is heated and dynamically influenced by outflow activity, whereas CH traces more quiescent material. The four CH absorbers have column densities and turbulent properties consistent with diffuse clouds: two are located near NGC6334, and two are unrelated foreground clouds. Local density and dynamical effects influence the chemical composition of physical components of NGC6334, causing some components to be seen in CH but not in other tracers, and vice versa., Comment: Accepted by A&A Letters; 5 pages, 1 figure; v2: minor textual and typographical changes

Optical emission is detected from filaments around the central galaxies of clusters of galaxies. These filaments have lengths of tens of kiloparsecs. The emission is possibly due to heating caused by the dissipation of mechanical energy and by cosmic ray induced ionisation. CO millimeter and submillimeter line emissions as well as H$_{2}$ infrared emission originating in such filaments surrounding NGC~1275, the central galaxy of the Perseus cluster, have been detected. Our aim is to identify those molecular species, other than CO, that may emit detectable millimeter and submillimeter line features arising in these filaments, and to determine which of those species will produce emissions that might serve as diagnostics of the dissipation and cosmic ray induced ionisation. The time-dependent UCL photon-dominated region modelling code was used in the construction of steady-state models of molecular filamentary emission regions at appropriate pressures, for a range of dissipation and cosmic ray induced ionisation rates and incident radiation fields.HCO$^+$ and C$_2$H emissions will potentially provide information about the cosmic ray induced ionisation rates in the filaments. HCN and, in particular, CN are species with millimeter and submillimeter lines that remain abundant in the warmest regions containing molecules. Detections of the galaxy cluster filaments in HCO$^{+}$, C$_{2}$H, and CN emissions and further detections of them in HCN emissions would provide significant constraints on the dissipation and cosmic ray induced ionisation rates., Comment: 11 pages, 3 figures, 3 tables, accepted in A&A

We present Herschel/HIFI observations of the fundamental rotational transitions of ortho- and para-H$_2^{16}$O and H$_2^{18}$O in absorption towards Sagittarius~B2(M) and W31C. The ortho/para ratio in water in the foreground clouds on the line of sight towards these bright continuum sources is generally consistent with the statistical high-temperature ratio of 3, within the observational uncertainties. However, somewhat unexpectedly, we derive a low ortho/para ratio of $2.35 \pm 0.35$, corresponding to a spin temperature of $\sim$27~K, towards Sagittarius~B2(M) at velocities of the expanding molecular ring. Water molecules in this region appear to have formed with, or relaxed to, an ortho/para ratio close to the value corresponding to the local temperature of the gas and dust., Comment: Accepted for publication in A&A, HIFI Special Issue; 5 pages, 3 figures