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Paola Caselli

Publications and source records attributed to Paola Caselli.

At least 37 records · Page 2Linked to original sources

Using astrochemical models to simulate reactivity experiments on cold surfaces

The development of molecular complexity during stellar and planetary formation owes much to the interaction of gas and dust. When the first astrochemical models including solid-state chemistry were developed more than forty years ago, data from dedicated laboratory experiments were limited. Since then, many groups have developed specific experimental setups to address this issue, but astrochemical models have rarely been directly confronted with these new results. We want to demonstrate whether it is possible to use rate-equation-type astrochemical models developed in the context of the Interstellar Medium to compare them with laboratory astrophysics experiments. In this work, we use the case of low-temperature hydrogenation of CO, which is known to lead to methanol, among other molecules. We carried out 9 experiments, varying the experimental parameters such as temperature and dose. We give quantitative results and take care of detailing the vocabulary used in the experiments. We use astrochemical codes, NAUTILUS, pyRate and MONACO, to reproduce our experimental conditions, which requires good control of the change of vocabulary and scales, especially for fluxes and time scales. This work demonstrates that it is possible to use different astrochemical codes to compare modelling results directly with the output of experiments. There are discrepancies between models and experiments, as well as between models, but a fair agreement is achieved. We discuss the possible origin of the differences, which could originate from the chemical network or the difference in the description of physical processes.

astro-ph.GA↗

Broadband infrared spectroscopy of methanol isotopologues in pure, H2O-rich, and CO-rich ice analogues

Deuterium fractionation is highly efficient during the early stages of star formation, particularly in starless and prestellar cores where temperatures are low (<10 K) and molecular freeze-out onto dust grains is significant. Methanol forms early in these environments following CO freeze-out via successive hydrogenation reactions on grain surfaces, while the production of deuterated methanol requires elevated gas-phase D/H ratios generated through dissociative recombination of deuterated H3+. Consequently, large abundances of deuterated methanol are observed toward young stellar objects where prestellar ices have recently sublimated. Here, we present laboratory infrared spectra of methanol and its deuterated isotopologues in astrophysical ice analogues, complemented by anharmonic vibrational calculations used to guide band assignments. Experiments were performed at the CASICE laboratory using a Bruker Vertex 70v spectrometer coupled to a closed-cycle helium cryostat, with isotopologue ices deposited at 10 K under high-vacuum conditions. Infrared transmission spectra were recorded over 6000-30 cm-1 (1.67-333 um) and compared with spectra of pure isotopologue ices. Distinctive mid-infrared band patterns are identified for each deuterated species. In particular, CH2DOH exhibits a characteristic doublet at 1293 and 1326 cm-1 (7.73 and 7.54 um), while CHD2OH shows a similar doublet at 1301 and 1329 cm-1 (7.69 and 7.52 um), both remaining largely invariant across all studied ice mixtures. These robust spectral signatures provide reliable tracers for identifying deuterated methanol in JWST observations and for constraining astrochemical gas-grain models of deuterium enrichment prior to star and planet formation.

astro-ph.GA↗

Habitability of Tidally Heated H$_2$-Dominated Exomoons around Free-Floating Planets

Exomoons around free-floating planets (FFPs) can survive their host planet's ejection. Such ejections can increase their orbital eccentricity, providing significant tidal heating in the absence of any stellar energy source. Previous studies suggested that liquid water could exist on such moons under thick CO$_2$-dominated atmospheres, but these models faced challenges with CO$_2$ condensation and atmospheric collapse, particularly in the high-pressure regimes that favoured long-term habitability. To address this, we employ a self-consistent model, including radiative transfer and equilibrium chemistry with condensation, to simulate a more stable hydrogen-dominated atmosphere for a range of initial chemical compositions, including C, O, and N. We find that such atmospheres can effectively trap heat via collision-induced absorption of H$_2$, maintaining surface temperatures suitable for liquid water for time-scales of up to 4.3 Gyr, depending on the surface pressure, while not prone to condensation-induced collapse. Wet-dry cycling caused by the strong tides together with the alkalinity of dissolved NH$_3$ could create favourable conditions for RNA polymerisation and thus support the emergence of life.

astro-ph.EP↗

Deuterium fractionation and CO depletion in Barnard 5

Deuterium fractionation provides a key diagnostic of the physical and chemical evolution of prestellar and protostellar cores, where it is strongly linked to CO depletion in cold, dense gas. We present the first spatially resolved maps of deuterium fraction and CO depletion in the Barnard 5 (B5) region of the Perseus molecular cloud, covering both a starless core and the protostellar core hosting the Class 0/I source IRAS 03445+3242. Using IRAM 30~m observations of N$_2$H$^+$(1--0), N$_2$D$^+$(1--0), H$^{13}$CO$^+$(1--0), and DCO$^+$(2--1), complemented by C$^{18}$O(2--1) data, we derive column density, deuterium fraction, and CO depletion maps. We find that the deuterium fraction in both mentioned nitrogen- and carbon-bearing species increases from the protostellar to the starless core, reaching $R_D^{\rm N_2H^+}=0.43\pm0.10$ and $R_D^{\rm HCO^+}=0.09\pm0.02$ in the starless core, compared with $0.15\pm0.03$ and $0.05\pm0.01$, respectively, in the protostellar core. The CO depletion factor also rises from $4.1\pm0.1$ to $5.0\pm0.1$ across the same transition. While the embedded YSO reduces deuteration in the dense inner gas, the less dense envelope traced by HCO$^+$ is only slightly affected at our resolution. Our analysis confirms that CO freeze-out and the presence of a protostar jointly regulate deuterium chemistry in star-forming regions.

astro-ph.GA↗

A detection of sulfur-bearing cyclic hydrocarbons in space

Molecules harbouring sulfur are thought to have played a key role in the biological processes of life on Earth, and thus, they are of much interest when found in space. Here we report on the astronomical detection of a six-membered sulfur-bearing cyclic hydrocarbon in the interstellar medium. Observations of the Galactic Centre molecular cloud G+0.693-0.027 reveal the presence of 2,5-cyclohexadien-1-thione, which is a structural isomer of thiophenol ($c$-C$_6$H$_6$S). For the astronomical identification, we first performed precise laboratory measurements of the thiophenol discharge products system. These measurements, conducted in the radio band using a chirped-pulse Fourier transform microwave spectrometer, enabled us to characterize this highly polar molecular species and provided unambiguous fingerprints needed to identify this organosulfur compound in space, which now ranks as the largest interstellar sulfur-bearing molecule. These results herald the discovery of a family of prebiotically relevant sulfur-bearing species, which potentially act as a bridge between the chemical inventory of the interstellar medium and the composition of the minor bodies of the Solar System.

astro-ph.GA↗

Broadband spectroscopy of astrophysical ice analogues: IV. Optical constants of N$_2$ ice in the terahertz and mid-infrared ranges

Context. Understanding the optical properties of astrophysical ices is crucial for modeling dust continuum emission and radiative transfer in cold, dense interstellar environments. Molecular nitrogen (N$_2$), a major nitrogen reservoir in protoplanetary disks, plays a key role in nitrogen chemistry, yet the lack of direct terahertz (THz)--infrared (IR) optical constants for N$_2$ ice introduces uncertainties in radiative transfer models, snowline locations, and disk mass estimates. Aims. We present direct measurements of the optical properties of N$_2$ ice over a broad THz--IR spectral range using terahertz pulsed spectroscopy (TPS) and Fourier-transform infrared spectroscopy (FTIR), supported by density functional theory (DFT) calculations and comparison with literature data. Methods. N$_2$ ice was grown at cryogenic temperatures by gas-phase deposition onto a cold silicon window. The THz complex refractive index was directly reconstructed from TPS data, while the IR response was derived from FTIR measurements using Kramers--Kronig relations. The optical response was parameterized with a Lorentz dielectric model and validated by DFT calculations. Results. The complex refractive index of N$_2$ ice is quantified from $ν= 0.3$--$16$~THz ($λ= 1$~mm--$18.75~μ$m). Resonant absorption peaks at $ν_\mathrm{L} = 1.47$ and $2.13$~THz with damping constants $γ_\mathrm{L} = 0.03$ and $0.22$~THz are attributed to optically active phonons of the $α$-N$_2$ crystal. Conclusions. We provide a complete set of the THz--IR optical constants for \ce{N2} ice by combining TPS and FTIR spectroscopy. Our results have implications for future observational and modeling studies of protoplanetary disk evolution and planet formation.

astro-ph.EP↗

SiO emission in the filamentary Infrared Dark Cloud G035.39-00.33: An ALMA view

Filamentary infrared dark clouds (IRDCs) are believed to represent the initial conditions for massive star and cluster formation. We investigate the IRDC G035.39-00.33 using SiO, H13CO+, CH3OH, and CS emission observed with ALMA at 3.5\arcsec\ resolution (0.05 pc). The SiO emission traces shock activity within the cloud, providing insights into current star formation and cloud formation mechanisms. We identify several regions with broad SiO emission clearly associated with outflows, pinpointing the locations of ongoing star formation across the cloud. The ALMA images also reveal a series of spatially extended SiO emission spots with narrow line profiles, aligned along an arc-like path that is also seen in CS and CH3OH emission. While the broad SiO emission is mainly associated with the main cloud filament, as seen in visual extinction, the narrow SiO arch is located at the edge of the cloud, far from the identified sites of star formation activity. The presence of these arc-like morphologies suggests that large-scale shocks may have compressed the gas in the surroundings of the G035.39-00.33 cloud, shaping its filamentary structure. By inspecting the large-scale radio continuum emission around G035.39-00.33, we find that this IRDC is part of a larger star-forming complex where the densest and coolest material appears at the interacting regions between a Supernova Remnant (SNR) and an expanding HII region. In particular, we hypothesize that this IRDC may be spatially coincident with the ionized expanding gas associated with the previously identified SNR G35.6-0.4. We suggest that collisions between giant molecular clouds and expanding gas flows from interacting SNRs and HII regions may be responsible for the observed arc-like structures. Such shock compressions could play an important role in the formation of IRDCs and in the potential triggering of star formation.

astro-ph.GA↗

Formation of protostars and the launching of stellar core outflows with moving-mesh radiation non-ideal magnetohydrodynamics

We present an implementation of radiative transfer with flux-limited diffusion (FLD) for the moving-mesh code {\small AREPO} and use the method in a physical model for the formation of protostars with non-ideal radiation-magnetohydrodynamics (RMHD). We follow previous work in splitting the additional terms to the hydrodynamical equations arising from the inclusion of radiation into terms to be integrated explicitly and implicitly, as the diffusion and coupling terms would impose very restrictive timestep criteria. We validate the scheme with standard test problems for radiation diffusion, matter-gas coupling, and radiative shocks from the literature. Our implementation is compatible with local timestepping, which often presents problems for implicit schemes, and we found very good agreement with results obtained with global timesteps. We present an example application of the new implementation to the collapse of a $1\,{\rm M}_\odot$ molecular cloud core to a second Larson core modelled with radiation non-ideal magnetohydrodynamics. A high-velocity jet with v$_{\rm rad}> 10\, {\rm km\,s^{-1}}$ is self-consistently launched from the second core, nested within the first core, which produces a lower-velocity magnetorotational outflow. We observe magnetic field amplification up to more than $\vert \mathbf{B}\vert_{\rm max}>10^5$ G in the second core, which is surrounded by a small (<0.5 au) disk. This application demonstrates the robustness of our scheme in multi-scale and high-resolution simulations on arbitrary meshes and, as such, the model can be readily used for further simulations of protostar formation at high resolution.

astro-ph.SR↗

High Resolution Overtone Spectroscopy of HNC$^+$ and HCN$^+$

Rotationally resolved spectra of the HNC$^+$ and HCN$^+$ molecular ions have been recorded in the spectral range between 6200 and 6800 \rcm\ using a cryogenic ion trap instrument. The rovibrational transitions were probed using two different action spectroscopy schemes, namely laser-induced reaction (LIR) and leak-out spectroscopy (LOS). Various vibrational bands of HNC$^+$ and HCN$^+$ were measured with high resolution for the first time. For HNC$^+$, the $\text{X}~^2Σ^+~(20^00)-(00^00)$ overtone band was recorded using LIR, while LOS was used to probe the $\text{X}~^2Π~(000)^1-(210)^0μ$ combination band and the $\text{X}~^2Π~(000)^1-\text{A}~^2Σ^+~(10^00)$ vibronic band of HCN$^+$. Spectroscopic constants, band origins and radiative lifetimes for the observed states have been determined. The effective fit for the HCN$^+$ spectra revealed the presence of strong vibrational couplings leading to perturbations of the rovibrational levels of the excited states. The two action spectroscopy schemes are compared and their potential use to explore ion-molecule interactions is discussed.

astro-ph.SR↗

First mapping of prebiotic molecule CH2NH in a pre-stellar core

We present the first spatially resolved map of methanimine CH2NH in the prestellar core L1544 using the IRAM 30m telescope. The 2$_{0,2}$-1$_{0,1}$ line at 127 GHz was mapped with 20" resolution ($\sim$2800 au), revealing extended CH2NH emission across the core. The peak line intensity coincides with the well-known c-C3H2 peak, while the integrated intensity peaks between the HNCO and dust continuum peaks due to broader linewidths in the latter region. Column densities of CH2NH are $\sim$(0.5-1.4$\times$)10$^{12}$ cm$^{-2}$, corresponding to fractional abundances of $5\times10^{-11}$-$1\times10^{-10}$, with a trend decreasing from the southern, carbon-chain rich region to the dust and HNCO peak in the north. Comparison with complementary molecular maps and the gas-grain chemical model of Sipilä et al. suggests that neutral-neutral gas-phase reactions and dissociative recombination dominate in the outer carbon-chain shell. This study demonstrates that CH2NH, a simple nitrogen- and carbon-bearing molecule previously detected with pointed observations in other cold cores, is present and spatially extended in the evolved pre-stellar core L1544. This indicates that prebiotic nitrogen-carbon chemistry continues efficiently up to the onset of gravitational collapse, providing key constraints for astrochemical models and the early stages of chemical complexity leading to amino acids.

astro-ph.GA↗

Laboratory Detection and Rotational Spectroscopy of $trans$-HNSO: Implications for Astronomical Observations

Sulfur-bearing molecules are central to interstellar chemistry, yet their observed abundances in the gas phase remain far below cosmic expectations in dense interstellar regions. Mixed N-S-O species such as thionylimide (HNSO) are particularly relevant, as they incorporate three key biogenic elements. The $cis$ conformer of HNSO has recently been detected in the Galactic Center cloud G+0.693-0.027, but no high-resolution data for the higher energy conformer ($trans$-HNSO) had been available until now. We report the first laboratory detection and rotational spectroscopic characterization of $trans$-HNSO. Spectra were recorded with the Center for Astrochemical Studies Absorption Cell (CASAC) free-space spectrometer employing a hollow-cathode discharge source, yielding 104 assigned transitions between 200 and 530 GHz. A Watson S-reduced Hamiltonian fit reproduced the data with an rms of 40 kHz, providing accurate rotational and centrifugal distortion constants in excellent agreement with CCSD(T) predictions. Although $trans$-HNSO lies only a few kcal/mol above the $cis$ form, it has larger dipole components, making its lines particularly intense (more than 5 times brighter, assuming equal abundances) and a very promising candidate for future astronomical detection. The new measurements enable reliable frequency predictions for astronomical searches and will be added to public databases. Combined with recent evidence for tunneling-driven $trans$-to-$cis$ isomerization at cryogenic temperatures, these results open the way to test directly whether quantum tunneling governs the interstellar distribution of HNSO isomers.

astro-ph.GA↗

Mapping the Cosmic-Ray Ionization Rate in the Local Galaxy with H$_3^+$

Chemistry in diffuse molecular clouds relies primarily on rapid ion-molecule reactions. Formation of the initial ions, H$^+$ and H$_2^+$, is dominated by cosmic-ray ionization of H and H$_2$, making the cosmic-ray ionization rate (denoted $ζ({\rm X})$ for species X) an important parameter for chemical modeling. We have made observations targeting absorption lines of H$_3^+$, one of the most reliable tracers of $ζ({\rm H_2})$, toward diffuse molecular cloud sight lines where the H$_2$ column density has been directly measured in the ultraviolet, detecting H$_3^+$ in 12 out of 27 sight lines. The 3D-PDR modeling method introduced by Obolentseva et al. (2024) was used to infer cosmic-ray ionization rates in the clouds along these sight lines, and our combined sample has a mean ionization rate of $5.3\times10^{-17}$ s$^{-1}$ with standard deviation $2.5\times10^{-17}$ s$^{-1}$. By associating H$_3^+$ absorption with gas density peaks derived from the differential extinction maps of Edenhofer et al. (2024) we have constructed a sparsely sampled 3D map of the cosmic-ray ionization rate in targeted regions within about 1~kpc of the Sun. Specific regions show reasonably uniform ionization rates over length scales of tens of parsecs, with the average ionization rate in each region being different. Large differences (factor of 5) in $ζ({\rm H_2})$ are found over length scales of about 100 pc. This supports a picture where the cosmic-ray ionization rate varies smoothly over small size scales, but is not uniform everywhere in the Galactic disk, likely being controlled by proximity to particle acceleration sites.

astro-ph.GA↗

Neon is an inhibitor of CO hydrogenation in pre-stellar core conditions

Neon (Ne) is the fifth most abundant element in the Universe. Because it is chemically inert, it has never been considered in astrochemical models that studied molecular evolution. In the cold dark environments of pre-stellar cores, where the temperatures are below 10 K, Ne can condense onto the surface of interstellar grains. We investigated the effect of Ne on the production of formaldehyde (H$_2$CO) and methanol (CH$_3$OH) through carbon monoxide (CO) hydrogenation on different cold surfaces. We highlight its role in conditions corresponding to pre-stellar cores. In an ultra-high vacuum system, we conducted two types of experiments. The first experiment involved the co-deposition of CO and H atoms with or without Ne. The second experiment involved depositing a monolayer of CO and separately a monolayer of Ne (or vice versa), followed by bombarding the layers with hydrogen atoms. Additionally, we used a gas-grain chemical code to simulate a pre-stellar core and determine where Ne can affect the chemistry. The presence of Ne on the surface significantly inhibits CO hydrogenation at temperatures below 12 K. In the co-deposition experiments, we observed a 38% decrease in the H$_2$CO production at 11 K when the quantity of Ne in the mixture was lower than a monolayer. At 10 K and with one monolayer in the mixture, the production decreased to 77%, and it reached 91% for a few monolayers of Ne in the mixture at 9 K. While the decrease in CH$_3$OH formation is still notable, it is less pronounced: 43% at 11 K, 61% at 10 K, and 77% at 9 K. Experiments with stacked layers revealed that the CO layer decay varies slightly when the Ne layer is positioned above or below it. This observation indicates that Ne and CO create a mixture in which Ne can diffuse and stabilize at the surface, which isolates CO molecules from the accreting H atoms.

astro-ph.GA↗

The Green Bank Ammonia Survey: Data Release 2

We present an overview of the final data release (DR2) from the Green Bank Ammonia Survey (GAS). GAS is a Large Program at the Green Bank Telescope to map all Gould Belt star-forming regions with $A_\mathrm{V} \gtrsim 7$~mag visible from the northern hemisphere in emission from NH$_3$ and other key molecular tracers. This final release includes the data for all the regions observed: Heiles Cloud 2 and B18 in Taurus; Barnard 1, Barnard 1-E, IC348, NGC 1333, L1448, L1451, and Per7/34 in Perseus; L1688 and L1689 in Ophiuchus; Orion A (North and South) and Orion B in Orion; Cepheus, B59 in Pipe; Corona Australis (CrA) East and West; IC5146; and Serpens Aquila and MWC297 in Serpens. Similar to what was presented in GAS DR1, we find that the NH$_3$ emission and dust continuum emission from Herschel correspond closely. We find that the NH$_3$ emission is generally extended beyond the typical 0.1 pc length scales of dense cores, and we find that the transition between coherent core and turbulent cloud is a common result. This shows that the regions of coherence are common throughout different star forming regions, with a substantial fraction of the high column density regions displaying subsonic non-thermal velocity dispersions. We produce maps of the gas kinematics, temperature, and NH$_3$ column densities through forward modeling of the hyperfine structure of the NH$_3$ (1,1) and (2,2) lines. We show that the NH$_3$ velocity dispersion, $σ_v$, and gas kinetic temperature, $T_{\rm kin}$, vary systematically between the regions included in this release, with an increase in both the mean value and spread of $σ_v$ and $T_{\rm kin}$ with increasing star formation activity. The data presented in this paper are publicly available via \dataset[DOI: 10.11570/24.0091]{https://doi.org/10.11570/24.0091}.

astro-ph.GA↗

Near-infrared high resolution overtone spectroscopy of the hydronium ion H$_3$O$^+$: the $2ν_3^{2+}$ and $2ν_3^{2-}$ bands

This work presents the rovibrational spectra of the two strongest first overtone bands of the asymmetric stretching mode $ν_3$ ($2ν_3^{2+}$ and $2ν_3^{2-}$) of the hydronium ion, H$_3$O$^+$. The measurements were performed in a temperature-variable cryogenic 22 pole ion trap using leak-out spectroscopy (LOS), covering an energy range of $6750-6950$ cm$^{-1}$. The spectra were fit with a standard oblate symmetric top Hamiltonian and additional off-diagonal matrix elements accounting for $l$-doubling to obtain the spectroscopic constants and the band origins, which were determined to be $6845.610(14)$ cm$^{-1}$ for $2ν_3^{2+}$ and $6878.393(13)$ cm$^{-1}$ for $2ν_3^{2-}$.

physics.atom-ph↗

Protostellar disks in their natural habitat -- the formation of protostars and their accretion disks in the turbulent and magnetized interstellar medium

We present simulations of the supernova-driven turbulent interstellar medium (ISM) in a simulation domain of volume $(256\,{\rm pc})^3$ within which we resolve the formation of protostellar accretion disks and their stellar cores to spatial scales of $\sim 10^{-4}$ au, using the moving-mesh code {\small AREPO}. We perform simulations with no magnetic fields, ideal magnetohydrodynamics (MHD) and ambipolar diffusion, and compare the resulting first Larson cores and their associated structures, including the accretion disks, their location within the larger-scale structure and the streamers connecting these. We find that disks of sizes $10-100\,{\rm au}$ form early in the simulations without magnetic fields, while there are no disks larger than 10 au with ideal MHD. Ambipolar diffusion causes large disks to form in a subset of cases (two out of six cores), and generally reduces the strength of outflows, which are seen to play a central role. When they are able to carry away significant angular momentum, they prevent the formation of a rotationally supported disk. Magnetic fields strengths grow from $0.1 - 1$ mG in the protostellar core to more than 10 G in the first Larson core in all simulations with ideal MHD. The rotationally supported disks which form can have rotation speeds $> 1$ km s$^{-1}$ even out to further than 100 au from the centre, become gravitationally unstable and form complex spiral substructures with Toomre $Q < 1$. We conclude that the impact of magnetic fields and non-ideal MHD on the formation of protostellar disks is substantial in realistic formation scenarios from the turbulent ISM.

astro-ph.GA↗

The first detection of cosmic-ray excited H$_2$ in interstellar space

Stars and planets form within cold, dark molecular clouds. In these dense regions, where starlight cannot penetrate, cosmic rays (CRs) are the dominant source of ionization -- driving interstellar chemistry(Dalgarno (2006, PNAS, 103, 12269)), setting the gas temperature(Goldsmith et al. (1969, ApJ, 158, 173)), and enabling coupling to magnetic fields(McKee & Ostriker (2007, ARA&A, 45, 565; arXiv:0707.3514)). Together, these effects regulate the collapse of clouds and the onset of star formation. Despite this importance, the cosmic-ray ionization rate, $ζ$, has never been measured directly. Instead, this fundamental parameter has been loosely inferred from indirect chemical tracers and uncertain assumptions, leading to published values that span nearly two orders of magnitude and limiting our understanding of star formation physics. Here, we report the first direct detection of CR-excited vibrational H$_2$ emission, using \textit{James Webb Space Telescope} (JWST) observations of the starless core Barnard 68 (B68). The observed emission pattern matches theoretical predictions for CR excitation precisely, confirming a decades-old theoretical proposal long considered observationally inaccessible. This result enables direct measurement of $ζ$, effectively turning molecular clouds into natural, light-year-sized, cosmic-ray detectors. It opens a transformative observational window into the origin, propagation, and role of cosmic rays in star formation and galaxy evolution.

astro-ph.GA↗

Equilibrium Simplified Chemistries for H2O and CO in three-phase astrochemical models

Astrochemical models can be greatly simplified, with obvious computational advantages, if the reaction networks for key species can be reduced to a bare minimum. In addition, if chemical equilibrium holds, then simple analytical solutions can be formulated. These have particular advantages in the application to complex models evolving over multi-point spatial grids. In this study, the equilibrium solutions to highly simplified chemical networks for CO and H2O have been re-assessed with particular attention to the formulation of the ice desorption rates in the context of 'three-phase' gas-grain astrochemical models. The analytical solutions have also been updated to account for the chemically inert reservoir of molecules below the surface ice layers, and to include the effects of reactive desorption. We find that a very close match is obtained to the results from detailed three-phase models of the time-dependent astrochemistry, and the abundances are typically accurate to within a factor of two over the entire range of densities and extinction that are applicable to dense clouds and young star-forming regions. In addition, these solutions give accurate results over most of the range of conditions even for systems undergoing rapid dynamical evolution. Although there are some caveats of applicability, we therefore recommend that these solutions be used in models of cold molecular environments where the rapid calculation of the abundances of CO, H2O and atomic coolants is helpful.

astro-ph.GA↗