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Register a new userHyperfine excitation of N$_2$H$^+$ by H$_2$: Toward a revision of N$_2$H$^+$ abundance in cold molecular clouds
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The modelling of emission spectra of molecules seen in interstellar clouds requires the knowledge of collisional rate coefficients. Among the commonly observed species, N$_2$H$^+$ is of particular interest since it was shown to be a good probe of the physical conditions of cold molecular clouds. Thus, we have calculated hyperfine-structure resolved excitation rate coefficients of N$_2$H$^+$(X$^1Sigma^+$) by H$_2(j=0)$, the most abundant collisional partner in the cold interstellar medium. The calculations are based on a new potential energy surface, obtained from highly correlated {it ab initio} calculations. State-to-state rate coefficients between the first hyperfine levels were calculated, for temperatures ranging from 5 K to 70 K. By comparison with previously published N$_2$H$^+$-He rate coefficients, we found significant differences which cannot be reproduced by a simple scaling relationship. As a first application, we also performed radiative transfer calculations, for physical conditions typical of cold molecular clouds. We found that the simulated line intensities significantly increase when using the new H$_2$ rate coefficients, by comparison with the predictions based on the He rate coefficients. In particular, we revisited the modelling of the N$_2$H$^+$ emission in the LDN 183 core, using the new collisional data, and found that all three of the density, gas kinetic temperature and N$_2$H$^+$ abundance had to be revised.
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The chemical pathways linking the small organic molecules commonly observed in molecular clouds to the large, complex, polycyclic species long-suspected to be carriers of the ubiquitous unidentified infrared emission bands remain unclear. To investigate whether the formation of mono- and poly-cyclic molecules observed in cold cores could form via the bottom-up reaction of ubiquitous carbon-chain species with, e.g. atomic hydrogen, a search is made for possible intermediates in data taken as part of the GOTHAM (GBT Observations of TMC-1 Hunting for Aromatic Molecules) project. Markov-Chain Monte Carlo (MCMC) Source Models were run to obtain column densities and excitation temperatures. Astrochemical models were run to examine possible formation routes, including a novel grain-surface pathway involving the hydrogenation of C$_6$N and HC$_6$N, as well as purely gas-phase reactions between C$_3$N and both propyne (CH$_3$CCH) and allene (CH$_2$CCH$_2$), as well as via the reaction CN + H$_2$CCCHCCH. We report the first detection of cyanoacetyleneallene (H$_2$CCCHC$_3$N) in space toward the TMC-1 cold cloud using the Robert C. Byrd 100 m Green Bank Telescope (GBT). Cyanoacetyleneallene may represent an intermediate between less-saturated carbon-chains, such as the cyanopolyynes, that are characteristic of cold cores and the more recently-discovered cyclic species like cyanocyclopentadiene. Results from our models show that the gas-phase allene-based formation route in particular produces abundances of H$_2$CCCHC$_3$N that match the column density of $2times10^{11}$ cm$^{-2}$ obtained from the MCMC Source Model, and that the grain-surface route yields large abundances on ices that could potentially be important as precursors for cyclic molecules.
The earliest atmospheres of rocky planets originate from extensive volatile release during magma ocean epochs that occur during assembly of the planet. These establish the initial distribution of the major volatile elements between different chemical reservoirs that subsequently evolve via geological cycles. Current theoretical techniques are limited in exploring the anticipated range of compositional and thermal scenarios of early planetary evolution, even though these are of prime importance to aid astronomical inferences on the environmental context and geological history of extrasolar planets. Here, we present a coupled numerical framework that links an evolutionary, vertically-resolved model of the planetary silicate mantle with a radiative-convective model of the atmosphere. Using this method we investigate the early evolution of idealized Earth-sized rocky planets with end-member, clear-sky atmospheres dominated by either H$_2$, H$_2$O, CO$_2$, CH$_4$, CO, O$_2$, or N$_2$. We find central metrics of early planetary evolution, such as energy gradient, sequence of mantle solidification, surface pressure, or vertical stratification of the atmosphere, to be intimately controlled by the dominant volatile and outgassing history of the planet. Thermal sequences fall into three general classes with increasing cooling timescale: CO, N$_2$, and O$_2$ with minimal effect, H$_2$O, CO$_2$, and CH$_4$ with intermediate influence, and H$_2$ with several orders of magnitude increase in solidification time and atmosphere vertical stratification. Our numerical experiments exemplify the capabilities of the presented modeling framework and link the interior and atmospheric evolution of rocky exoplanets with multi-wavelength astronomical observations.
Context: Herschel observations suggest that the H$_2$O distribution in outflows from low-mass stars resembles the H$_2$ emission. It is still unclear which of the different excitation components that characterise the mid- and near-IR H$_2$ distribution is associated with H$_2$O. Aim: The aim is to spectrally resolve the different excitation components observed in the H$_2$ emission. This will allow us to identify the H$_2$ counterpart associated with H$_2$O and finally derive directly an H$_2$O abundance estimate with respect to H$_2$. Methods: We present new high spectral resolution observations of H$_2$ 0-0 S(4), 0-0 S(9), and 1-0 S(1) towards HH 54, a bright nearby shock region in the southern sky. In addition, new Herschel-HIFI H$_2$O (2$_{12}$$-$1$_{01}$) observations at 1670~GHz are presented. Results: Our observations show for the first time a clear separation in velocity of the different H$_2$ lines: the 0-0 S(4) line at the lowest excitation peaks at $-$7~km~s$^{-1}$, while the more excited 0-0 S(9) and 1-0 S(1) lines peak at $-$15~km~s$^{-1}$. H$_2$O and high-$J$ CO appear to be associated with the H$_2$ 0-0 S(4) emission, which traces a gas component with a temperature of 700$-$1000 K. The H$_2$O abundance with respect to H$_2$ 0-0 S(4) is estimated to be $X$(H$_2$O)$<$1.4$times$10$^{-5}$ in the shocked gas over an area of 13$^{primeprime}$. Conclusions: We resolve two distinct gas components associated with the HH 54 shock region at different velocities and excitations. This allows us to constrain the temperature of the H$_2$O emitting gas ($leq$1000 K) and to derive correct estimates of H$_2$O abundance in the shocked gas, which is lower than what is expected from shock model predictions.
We present spectroscopic observations obtained with the infrared Spitzer Space Telescope, which provide insight into the H$_2$ physics and gas energetics in photodissociation Regions (PDRs) of low to moderate far-ultraviolet (FUV) fields and densities. We analyze data on six well known Galactic PDRs (L1721, California, N7023E, Horsehead, rho Oph, N2023N), sampling a poorly explored range of excitation conditions ($chi sim 5-10^3$), relevant to the bulk of molecular clouds in galaxies. Spitzer observations of H$_2$ rotational lines are complemented with H$_2$ data, including ro-vibrational line measurements, obtained with ground-based telescopes and ISO, to constrain the relative contributions of ultraviolet pumping and collisions to the H$_2$ excitation. The data analysis is supported by model calculations with the Meudon PDR code. The observed column densities of rotationally excited H$_2$ are observed to be much higher than PDR model predictions. In the lowest excitation PDRs, the discrepancy between the model and the data is about one order of magnitude for rotational levels $J ge $3. We discuss whether an enhancement in the H$_2$ formation rate or a local increase in photoelectric heating, as proposed for brighter PDRs in former ISO studies, may improve the data-model comparison. We find that an enhancement in the H$_2$ formation rates reduces the discrepancy, but the models still fall short of the data. This large disagreement suggests that our understanding of the formation and excitation of H$_2$ and/or of PDRs energetics is still incomplete. We discuss several explanations, which could be further tested using the Herschel Space Telescope
Supersonic turbulence results in strong density fluctuations in the interstellar medium (ISM), which have a profound effect on the chemical structure. Particularly useful probes of the diffuse ISM are the ArH$^+$, OH$^+$, H$_2$O$^+$ molecular ions, which are highly sensitive to fluctuations in the density and the H$_2$ abundance. We use isothermal magnetohydrodynamic (MHD) simulations of various sonic Mach numbers, $mathcal{M}_s$, and density decorrelation scales, $y_{rm dec}$, to model the turbulent density field. We post-process the simulations with chemical models and obtain the probability density functions (PDFs) for the H$_2$, ArH$^+$, OH$^+$ and H$_2$O$^+$ abundances. We find that the PDF dispersions increases with increasing $mathcal{M}_s$ and $y_{rm dec}$, as the magnitude of the density fluctuations increases, and as they become more coherent. Turbulence also affects the median abundances: when $mathcal{M}_s$ and $y_{rm dec}$ are high, low-density regions with low H$_2$ abundance become prevalent, resulting in an enhancement of ArH$^+$ compared to OH$^+$ and H$_2$O$^+$. We compare our models with Herschel observations. The large scatter in the observed abundances, as well as the high observed ArH$^+$/OH$^+$ and ArH$^+$/H$_2$O$^+$ ratios are naturally reproduced by our supersonic $(mathcal{M}_s=4.5)$, large decorrelation scale $(y_{rm dec}=0.8)$ model, supporting a scenario of a large-scale turbulence driving. The abundances also depend on the UV intensity, CR ionization rate, and the cloud column density, and the observed scatter may be influenced by fluctuations in these parameters.
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