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The nuclear-spin chemistry of interstellar water is investigated using the University of Grenoble Alpes Astrochemical Network (UGAN). This network includes reactions involving the different nuclear-spin states of the hydrides of carbon, nitrogen, oxygen and sulphur, as well as their deuterated forms. Nuclear-spin selection rules are implemented within the scrambling hypothesis for reactions involving up to seven protons. The abundances and ortho-to-para ratios (OPRs) of gas-phase water and water ions (H$_2$O$^+$ and H$_3$O$^+$) are computed under the steady-state conditions representative of a dark molecular cloud and during the early phase of gravitational collapse of a prestellar core. The model incorporates the freezing of the molecules on to grains, simple grain surface chemistry and cosmic-ray induced and direct desorption of ices. The predicted OPRs are found to deviate significantly from both thermal and statistical values and to be independent of temperature below $\sim $30~K. The OPR of H$_2$O is shown to lie between 1.5 and 2.6, depending on the spin-state of H$_2$, in good agreement with values derived in translucent clouds with relatively high extinction. In the prestellar core collapse calculations, the OPR of H$_2$O is shown to reach the statistical value of 3 in regions with severe depletion ($n_{\rm H}> 10^7$~cm$^{-3}$). We conclude that a low water OPR ($\lesssim 2.5$) is consistent with gas-phase ion-neutral chemistry and reflects a gas with OPR(H$_2)\lesssim 1$. Available OPR measurements in protoplanetary disks and comets are finally discussed., Comment: 14 pages, 7 figures, accepted for publication in MNRAS on 29 May 2019

Measurements of the nitrogen isotopic ratio in Solar System comets show a constant value, ~140, which is three times lower than the protosolar ratio, a highly significant difference that remains unexplained. Observations of static starless cores at early stages of collapse confirm the theoretical expectation that nitrogen fractionation in interstellar conditions is marginal for most species. Yet, observed isotopic ratios in N2H+ are at variance with model predictions. These gaps in our understanding of how the isotopic reservoirs of nitrogen evolve, from interstellar clouds to comets, and, more generally, to protosolar nebulae, may have their origin in missing processes or misconceptions in the chemistry of interstellar nitrogen. So far, theoretical studies of nitrogen fractionation in starless cores have addressed the quasi-static phase of their evolution such that the effect of dynamical collapse on the isotopic ratio is not known. In this paper, we investigate the fractionation of 14N and 15N during the gravitational collapse of a pre-stellar core through gas-phase and grain adsorption and desorption reactions. The initial chemical conditions, which are obtained in steady state after typically a few Myr, show low degrees of fractionation in the gas phase, in agreement with earlier studies. However, during collapse, the differential rate of adsorption of 14N- and 15N-containing species onto grains results in enhanced 15N:14N ratios, in better agreement with the observations. Furthermore, we find differences in the behavior, with increasing density, of the isotopic ratio in different species. We find that the collapse must take place on approximately one free-fall timescale, based on the CO abundance profile in L183 [see the end in the PDF file], Comment: Accepted for publication in A&A

We study the gravitational collapse of prestellar sources and the associated evolution of their chemical composition. We use the University of Grenoble Alpes Astrochemical Network (UGAN), which includes reactions involving the different nuclear--spin states of H2, H3+, and of the hydrides of carbon, nitrogen, oxygen, and sulfur, for reactions involving up to seven protons. In addition, species-to-species rate coefficients are provided for the ortho/para interconversion of the H3+ + H2 system and isotopic variants. The composition of the medium is followed from an initial steady state through the early phase of isothermal gravitational collapse. Both the freeze--out of the molecules on to grains and the coagulation of the grains were incorporated in the model. The predicted abundances and column densities of the spin isomers of ammonia and its deuterated forms are compared with those measured recently towards the prestellar cores H-MM1, L16293E, and Barnard B1. We find that gas--phase processes alone account satisfactorily for the observations, without recourse to grain-surface reactions. In particular, our model reproduces both the isotopologue abundance ratios and the ortho:para ratios of NH2D and NHD2 within observational uncertainties. More accurate observations are necessary to distinguish between full scrambling processes---as assumed in our gas-phase network---and direct nucleus- or atom-exchange reactions., Comment: Main paper: 18 pages; supplementary material (University of Grenoble Alpes chemical Network): 62 pages

OH is a key molecule in H2O chemistry, a valuable tool for probing physical conditions, and an important contributor to the cooling of shock regions. OH participates in the re-distribution of energy from the protostar towards the surrounding ISM. Our aim is to assess the origin of the OH emission from the Cepheus A massive star-forming region and to constrain the physical conditions prevailing in the emitting gas. We thus want to probe the processes at work during the formation of massive stars. We present spectrally resolved observations of OH towards the outflows of Cepheus A with the GREAT spectrometer onboard the SOFIA telescope. Three triplets were observed at 1834.7 GHz, 1837.8 GHz, and 2514.3 GHz (163.4, 163.1, and 119.2 microns), at angular resolutions of 16.3", 16.3", and 11.9", respectively. We present the CO (16-15) spectrum at the same position. We compared the integrated intensities in the redshifted wings to shock models. The two triplets near 163 microns are detected in emission with blending hyperfine structure unresolved. Their profiles and that of CO can be fitted by a combination of 2 or 3 Gaussians. The observed 119.2 microns triplet is seen in absorption, since its blending hyperfine structure is unresolved, but with three line-of-sight components and a blueshifted emission wing consistent with that of the other lines. The OH line wings are similar to those of CO, suggesting that they emanate from the same shocked structure. Under this common origin assumption, the observations fall within the model predictions and within the range of use of our model only if we consider that four shock structures are caught in our beam. Our comparisons suggest that the observations might be consistently fitted by a J-type model with nH > 1e5 cm-3, v > 20 km/s, and with a filling factor of ~1. Such a high density is generally found in shocks associated to high-mass protostars., Comment: 10 pages, 7 figures, 5 tables

Grain-grain processing has been shown to be an indispensable ingredient of shock modelling in high density environments. For densities higher than \sim10^5 cm-3, shattering becomes a self-enhanced process that imposes severe chemical and dynamical consequences on the shock characteristics. Shattering is accompanied by the vaporization of grains, which can directly release SiO to the gas phase. Given that SiO rotational line radiation is used as a major tracer of shocks in dense clouds, it is crucial to understand the influence of vaporization on SiO line emission. We have developed a recipe for implementing the effects of shattering and vaporization into a 2-fluid shock model, resulting in a reduction of computation time by a factor \sim100 compared to a multi-fluid modelling approach. This implementation was combined with an LVG-based modelling of molecular line radiation transport. Using this model we calculated grids of shock models to explore the consequences of different dust-processing scenarios. Grain-grain processing is shown to have a strong influence on C-type shocks for a broad range of magnetic fields: they become hotter and thinner. The reduction in column density of shocked gas lowers the intensity of molecular lines, at the same time as higher peak temperatures increase the intensity of highly excited transitions compared to shocks without grain-grain processing. For OH the net effect is an increase in line intensities, while for CO and H2O it is the contrary. The intensity of H2 emission is decreased in low transitions and increased for highly excited lines. For all molecules, the highly excited lines become sensitive to the value of the magnetic field. Although vaporization increases the intensity of SiO rotational lines, this effect is weakened by the reduced shock width. The release of SiO early in the hot shock changes the excitation characteristics of SiO radiation., Comment: Published in Astronomy and Astrophysics (2013). 26 pages, 16 figures, 14 tables

We investigate the physical and chemical processes at work during the formation of a massive protostar based on the observation of water in an outflow from a very young object previously detected in H2 and SiO in the IRAS 17233-3606 region. We estimated the abundance of water to understand its chemistry, and to constrain the mass of the emitting outflow. We present new observations of shocked water obtained with the HIFI receiver onboard Herschel. We detected water at high velocities in a range similar to SiO. We self-consistently fitted these observations along with previous SiO data through a state-of-the-art, one-dimensional, stationary C-shock model. We found that a single model can explain the SiO and H2O emission in the red and blue wings of the spectra. Remarkably, one common area, similar to that found for H2 emission, fits both the SiO and H2O emission regions. This shock model subsequently allowed us to assess the shocked water column density, N(H2O)=1.2x10^{18} cm^{-2}, mass, M(H2O)=12.5 M_earth, and its maximum fractional abundance with respect to the total density, x(H2O)=1.4x10^{-4}. The corresponding water abundance in fractional column density units ranges between 2.5x10^{-5} and 1.2x10^{-5}, in agreement with recent results obtained in outflows from low- and high-mass young stellar objects., Comment: accepted for publication as a Letter in Astronomy and Astrophysics

During the formation of a star, material is ejected along powerful jets that impact the ambient material. This outflow phenomenon plays an important role in the regulation of star formation. Understanding the associated shocks and their energetic effects is therefore essential to the study of star formation. We present comparisons of shock models with observations of H$_2$ and SiO emission in the bipolar outflow BHR71, and predict water emission, under the basic assumption that the emission regions of the considered species coincide, at the resolution of currently available observations. New SiO observations from APEX are presented, and combined with \textit{Spitzer} and ground-based observations of H$_2$ to constrain shock models. The shock regions associated with targeted positions in the molecular outflow are studied by means of a 1D code that generates models of the propagation of stationary shock waves, and approximations to non-stationary ones. The SiO emission in the inner part of the outflow is concentrated near the apex of the corresponding bow-shock that is also seen in the pure rotational transitions of H$_2$. Simultaneous modelling is possible for H$_2$ and SiO and leads to constraints on the silicon pre-shock distribution on the grain mantles and/or cores. The best-fitting models are found to be of the non-stationary type, but the degeneracy of the solutions is still large. Pre-shock densities of 10$^4$ and 10$^5$ cm$^{-3}$ are investigated, and the associated best-model candidates have rather low velocity (respectively, 20-30 and 10-15 km s$^{-1}$) and are not older than 1000 years. We provide emission predictions for water, focusing on the brightest transitions, to be observed with the PACS and HIFI instruments of the \textit{Herschel} Telescope., Comment: 22 pages (12 text + 10 appendix), 8 figures, 8 tables (4 text + 4 appendix). Abstract has been amended to fullfill arxiv requirements

We study the production of SiO in the gas phase of molecular outflows, through the sputtering of Si--bearing material in refractory grain cores, which are taken to be olivine; we calculate also the rotational line spectrum of the SiO. The sputtering is driven by neutral particle impact on charged grains, in steady--state C-type shock waves, at the speed of ambipolar diffusion. The emission of the SiO molecule is calculated by means of an LVG code. A grid of models has been generated. We compare our results with those of an earlier study (Schilke et al. 1997). Improvements in the treatment of the coupling between the charged grains and the neutral fluid lead to narrower shock waves and lower fractions of Si being released into the gas phase. More realistic assumptions concerning the initial fractional abundance of O2 lead to SiO formation being delayed, so that it occurs in the cool, dense postshock flow. Good agreement is obtained with recent observations of SiO line intensities in the L1157 and L1448 molecular outflows. The inferred temperature, opacity, and SiO column density in the emission region differ significantly from those estimated by means of LVG `slab' models. The fractional abundance of SiO is deduced. Observed line profiles are wider than predicted and imply multiple, unresolved shock regions within the beam., Comment: 1 tex doc, 19 figures

Aims. We present a detailed study of the infrared line emission (1-200 micron) in the Herbig-Haro object HH54. Our database comprises: high- (R~9000) and low- (R~600) resolution spectroscopic data in the near-infrared band (1-2.5 micron); mid-infrared spectrophotometric images (5-12 micron); and, far-IR (45-200 micron, R~200) spectra acquired with the ISO satellite. As a result, we provide the detection of and the absolute fluxes for more than 60 molecular features (mainly from H2 in the near- and mid-infrared and from H2O, CO and OH in the far-infrared) and 23 ionic lines. Methods. The H2 lines, coming from levels from v=0 to v=4 have been interpreted in the context of a state-of-art shock code, whose output parameters are adopted as input to a Large Velocity Gradient computation in order to interpret the FIR emission of CO, H2O and OH. Results. The H2 emission can be interpreted as originating in either steady-state J-type shocks or in quasi-steady J-type shocks with magnetic precursor. However, our multi-species analysis shows that only a model of a J-type shock with magnetic precursor (v_shock=18 km/s, n_H=10^4 cm^-3, B=100 microG, age=400 yr) can account for both the observed H2 emission and the CO and H2O lines. Such a model predicts a H2O abundance of ~ 7 10^-5, in agreement with estimations from other shock models for outflows associated with low mass protostars. We can exclude the possibility that the observed atomic lines arise in the same shock as the molecular lines, and give arguments in favour of the presence of a further high-velocity, fully dissociative shock component in the region. Finally, in view of the forthcoming spectroscopic facilities on board of the Herschel satellite, we provide predictions for H2O lines considered to be the most suitable for diagnostic purposes.

We have studied the chemistry of nitrogen--bearing species during the initial stages of protostellar collapse, with a view to explaining the observed longevity of N2H+ and NH3 and the high levels of deuteration of these species. We followed the chemical evolution of a medium comprising gas and dust as it underwent free--fall gravitational collapse. Chemical processes which determine the relative populations of the nuclear spin states of molecules and molecular ions were included explicitly, as were reactions which lead ultimately to the deuteration of the nitrogen--containing species N2H+ and NH3. The freeze-out of `heavy' molecules onto grains was taken into account. We found that the timescale required for the nitrogen--containing species to attain their steady--state values was much larger than the free--fall time and even comparable with the probable lifetime of the precursor molecular cloud. However, it transpires that the chemical evolution of the gas during gravitational collapse is insensitive to its initial composition. If we suppose that the grain--sticking probabilities of atomic nitrogen and oxygen are both less than unity (S less than 0.3), we find that the observed differential freeze--out of nitrogen- and carbon--bearing species can be reproduced by the model of free--fall collapse when a sufficiently large grain radius (a_{g}= 0.5 micron) is adopted. Furthermore, the results of our collapse model are consistent with the high levels of deuteration of N2H+ and NH3 which have been observed in L1544 providing that 0.5

Cross sections have been computed for rotational transitions of H2, induced by collisions with H atoms, using a recent H - H2 potential calculated by Mielke et al. [1]. These results are compared with those obtained with earlier potentials. Significant discrepancies are found with results deriving from the potential of Boothroyd et al. [3] in the low collision energy regime. We compare also cross sections derived using different levels of approximation to the vibrational motion., Comment: 6 pages, 3 figures

We have studied the evolution of molecular gas during the early stages of protostellar collapse. In addition to allowing for the freeze out of `heavy' species on to grains, we have computed the variation of population densities of the different nuclear spin states of ``tracer'' molecular ions such as H2D+ and D2H+. Processes which determine the relative populations of the nuclear spin states of molecules and molecular ions have received much less attention in the literature than those involved in their deuteration; but in fact the former processes are as significant as the latter and often involve the same reactants. We find that the ortho:para ratio of some species, e.g. H2D+, vary considerably as the density increases. Because the dynamical timescale is much shorter than some of the chemical timescales, there can be large departures of the predictions of the free--fall model from the steady state solution at the same density and temperature. In the case of H2, it seems unlikely that the steady state value of the ortho:para ratio is attained before protostellar collapse from the progenitor molecular cloud commences. Values of the ortho:para H2 ratio much higher than in steady state, which would prevail in ``young'' molecular clouds, are found to be inconsistent with high levels of deuteration of the gas. The internal energy of ortho--H2 acts as a reservoir of chemical energy which inhibits the deuteration of H3+ and hence of other species, such as N2H+ and NH3. In essence, the deuteration of molecular ions and molecules is sensitive to the ortho:para H2 ratio and hence to the chemical and thermal history of the parent molecular cloud., Comment: 10 pages, 7 figures

We present observations of methanol lines in a sample of Class 0 low mass protostars. Using a 1-D radiative transfer model, we derive the abundances in the envelopes. In two sources of the sample, the observations can only be reproduced by the model if the methanol abundance is enhanced by about two order of magnitude in the inner hot region of the envelope. Two other sources show similar jumps, although at a lower confidence level. The observations for the other three sources are well reproduced with a constant abundance, but the presence of a jump cannot be ruled out. The observed methanol abundances in the warm gas around low mass protostars are orders of magnitude higher than gas phase chemistry models predict. Hence, in agreement with other evidences, this suggest that the high methanol abundance reflects recent evaporation of ices due to the heating by the newly formed star. The observed abundance ratios of CH3 OH, H2 CO, and CO are in good agreement with grain surface chemistry models. However, the absolute abundances are more difficult to reproduce and may point towards the presence of multiple ice components in these regions., Comment: 21 pages, 8 figures, 10 tables. Accepted for publication in A&A

We study the changes in physical and chemical conditions during the collapse of a pre--protostellar core, starting from initial conditions appropriate to a dense molecular cloud and proceeding to the ``completely depleted'' limit. We follow the evolution of the ionization degree and the ionic composition as functions of time and density. The processes of freeze--out on to the dust grains and coagulation of the grains were treated simultaneously with the chemical evolution of the medium.When proceeding at close to its maximum rate, coagulation has important consequences for the degree of ionization and the ionic composition of the medium, but its effect on the freeze--out of the neutral species is modest.An innovation of our study is to calculate the grain charge distribution which is significant because H+ ions recombine on the surfaces of negatively charged grains. We also consider the observational result that N-containing species, such as NH3 and N2H+,remain in the gas phase at densities for which CO and other C--containing molecules appear to have frozen on to grain surfaces. We conclude that recent measurements of the adsorption energies of N2 and CO invalidate the interpretation of these observations in terms of the relative volatilities of N2 and CO. We consider an alternative explanation,in terms of low sticking coefficients for either molecular or atomic N. We find that, irrespective of the nitrogen chemistry,the main gas phase ion is either H+ or H3+ (and its deuterated isotopes) at densities above 10^5; whether H+ or H3+ predominates depends sensitively on the rate of increase in grain size (decrease in grain surface area per unit volume of gas) during core contraction.Our calculations show that H+ will predominate if grain coagulation proceeds at close to its maximum rate, and H3+ otherwise., Comment: 27 Pages, 7 Figures, Accepted at Astronomy and Astrophysics

We present near infrared (IR) spectra (0.98--2.5 mu m) from the group of Herbig-Haro (HH) objects comprising HH99: a series of knots forming a bow, HH99B, and a separate knot, HH99A. Observations of H2, [Fe II] and [C I] are used to constrain shock model parameters and determine the origin of the emission. Previous work has shown that it is likely that the atomic and ionic emission arises in regions of higher ionization than the molecular emission. On the basis of observations, it has often been suggested that the [Fe II] and [C I] emission could arise, for example, at the apex of a bow shock, with the H2 emission produced in the wings. Accordingly, we have combined models of C-component and J-type shocks in order to reproduce the observed H2, [Fe II] and [C I] line spectra. We can account for the H2 emission towards the HH99B complex by means of J-type shocks with magnetic precursors. We derive shock velocities of about 30 km s-1 and ages of order 100 yr; the pre-shock gas has a density of approximately 10^4 cm-3 and the magnetic field is approximately 100 mu G. The J-type shocks required to reproduce the intensities of the observed [Fe II] and [C I] lines have velocities of 50 km s-1. It is necessary to assume that Fe has been previously eroded from grains, probably by the earlier passage of a C-type shock wave. Thus, our analysis supports the view that molecular outflows are episodic phenomena whose observed emission arises in shock waves., Comment: 13 pages, 8 figures. MNRAS, in press

We have carried out calculations of ionization equilibrium and deuterium fractionation for conditions appropriate to a completely depleted, low mass pre--protostellar core, where heavy elements such as C, N, and O have vanished from the gas phase and are incorporated in ice mantles frozen on dust grain surfaces. We put particular emphasis on the interpretation of recent observations of H2D+ towards the centre of the prestellar core L1544 (Caselli et al. 2003) and also compute the ambipolar diffusion timescale. We consider explicitly the ortho and para forms of H2,H3+, and H2D+. Our results show that the ionization degree under such conditions depends sensitively on the grain size distribution or, more precisely, on the mean grain surface area per hydrogen nucleus. Depending upon this parameter and upon density, the major ion may be H+, H3+, or D3+. We show that the abundance of ortho-H2D+ observed towards L1544 can be explained satisfactorily in terms of a complete depletion model and that this species is, as a consequence, an important tracer of the kinematics of prestellar cores., Comment: Accepted for Astronomy and Astrophysics, 22 Pages, 9 Figures

The complete near infrared (0.9-2.5 micron) spectra in three different star forming regions (HH24-26, HH72 and BHR71) are presented and analyzed in the framework of shock excitation models. The spectra are dominated by H_2 rovibrational emission (vibrational state nu up to 5, excitation energy T_ex up to 35000 K), while emission from ionized material, recognizable from [Fe II] and [S II] lines, is significantly fainter. The analysis of the H_2 excitation diagrams points to the existence of two different excitation regimes: whilst condensations observed only in the infrared appear to have temperatures rarely exceeding 3000 K and can be modelled in the framework of steady-state C-shock models, the infrared counterparts of Herbig Haro (HH) objects exhibit a temperature stratification with components up to more than 5000 K. The H_2 emission from representative HH objects (HH26A, HH72A and HH320A) has been successfully modelled by planar J-shocks with magnetic precursors, for which the main parameters (pre-shock density, speed) are derived. However, these same models are unable to reproduce the observed atomic and ionic emission, which probably arises from a distinct and perhaps more embedded region with respect to that traced by the H_2. Some of the physical parameters of such regions (fractional ionization, density) have been estimated in HH72, on the basis of the observed ionic lines., Comment: 15 pages, 15 postscript figures, 3 jpeg figures, accepted by Astronomy and Astrophysics

We here present an innovative technique to handle the problem of deriving physical parameters from observed multi-line spectra of methanol, based on the simultaneous fit of all the lines with a synthetic spectrum computed under the Large Velocity Gradient approximation; the best physical parameters are found using numerical methods., Comment: 4 pages, 2 figures. (Co)authored by members of the MPIfR (Sub)millimeter Astronomy Group. To appear in the Proceedings of the 4th Cologne-Bonn-Zermatt-Symposium "The Dense Interstellar Medium in Galaxies" eds. S. Pfalzner, C. Kramer, C. Straubmeier, & A. Heithausen (Springer: Berlin)