Neutral Atomic Gas Research Articles

A Molecular Gas Ring Hidden in the Sombrero Galaxy

We present Herschel, ALMA, and MUSE observations of the molecular ring of Messier 104, also known as the Sombrero galaxy. These previously unpublished archival data shed new light on the content of the interstellar medium of M104. In particular, molecular hydrogen measured by CO emission and dust measured by far-infrared light are uniformly distributed along the ring. The ionized gas revealed by Hα and [C ii] emission is distributed in knots along the ring. Despite being classified as an SAa galaxy, M104 displays features typical of early-type galaxies. We therefore compared its [C ii] and dust emission to a sample of early-type galaxies observed with Herschel and SOFIA. The [C ii]/FIR ratio of M104 is much lower than that of typical star-forming galaxies and is instead much more similar to that of early-type galaxies. By classifying regions using optical emission line diagnostics, we also find that regions classified as H ii lie closer to star-forming galaxies in the [C ii]/FIR diagram than those classified as low-ionization emission regions. The good match between [C ii] and Hα emission, in conjunction with the lack of correlation between CO emission and star formation, suggests that there is very limited active star formation along the ring and that most of the [C ii] emission is from ionized and neutral atomic gas rather than molecular gas. From the total intensity of the CO line, we estimate a molecular hydrogen mass of 0.9 × 109 M ⊙, a value intermediate between those of early-type galaxies and the content of the molecular ring of our galaxy.

Unveiling the formation of NGC 2915 with MUSE: A counter-rotating stellar disk embedded in a disordered gaseous environment

NGC 2915 is a unique nearby galaxy that is classified as an isolated blue compact dwarf based on its optical appearance but has an extremely extended H I gas disk with prominent Sd-type spiral arms. To unveil the starburst-triggering mystery of NGC 2915, we performed a comprehensive analysis of deep VLT/MUSE integral field spectroscopic observations that cover the star-forming region in the central kiloparsec of the galaxy. We find that episodes of bursty star formation have recurred in different locations throughout the central region, and the most recent one peaked around 50 Myr ago. The bursty star formation has significantly disturbed the kinematics of the ionized gas but not the neutral atomic gas, which implies that the two gas phases are largely spatially decoupled along the line of sight. No evidence for an active galactic nucleus is found based on the classical line-ratio diagnostic diagrams. The ionized gas metallicities have a positive radial gradient, which confirms the previous study based on several individual H II regions and may be attributed to both the stellar feedback-driven outflows and metal-poor gas inflow. Evidence for metal-poor gas infall or inflow includes discoveries of high-speed collisions between gas clouds of different metallicities, localized gas metallicity drops and unusually small metallicity differences between gas and stars. The central stellar disk appears to be counter-rotating with respect to the extended H I disk, implying that the recent episodes of bursty star formation have been sustained by externally accreted gas.

Searching for Converging Flows of Atomic Gas onto a Molecular Cloud

We present new observations of [C ii] 2 P 3/2 → 2 P 1/2 fine structure line emission from an isolated molecular cloud using the upGREAT instrument on board SOFIA. These data are analyzed together with archival CO J=1–0 and H i 21 cm emission spectra to investigate the role of converging atomic gas flows in the formation of molecular clouds. Bright [C ii] emission is detected throughout the mapped area that likely originates from photodissociation regions excited by UV radiation fields produced by newborn stars within the cloud. Upon spatial averaging of the [C ii] spectra, we identify weak [C ii] emission within velocity intervals where the H i 21 cm line is brightest; these are blueshifted relative to velocities of the CO and bright [C ii] emission by 4 km s−1. The brightness temperatures, velocity dispersions, and alignment with H i 21 cm velocities connect this [C ii] emission component to the cold, neutral atomic gas of the interstellar medium, known as the cold, neutral medium (CNM). We propose that this CNM feature is an accretion flow onto the farside of the existing molecular cloud. The mass infall rate is 3.2 × 10−4 M ⊙ yr−1. There is no direct evidence of a comparable redshifted component in the [C ii] or H i 21 cm spectral lines that would indicate the presence of a converging flow.

Beryllium bonding with noble gas atoms.

Quantum chemical calculations were carried out to investigate the nature of the bonding between a neutral Be3 ring and noble gas atom. Electronic structure calculation for these complexes was carried out at different computational levels in association with natural bond orbital, quantum theory of atoms in molecules, electron localization function, symmetry adapted perturbation theory, and molecular electrostatic potential surface analysis of Be3 complexes. The Be atoms in the Be3 moiety are chemically bonded to one another, with the BeBe bond dissociation energy being ~125 kJ mol-1 . The Be3 ring interacts with the noble gases through non-covalent interactions. The binding energies of the noble gas atoms with the Be3 ring increases with increase in their atomic number. The non-covalent interaction index, density overlap region indicator and independent gradient model analyses reveal the presence of non-covalent inter-fragment interactions in the complexes. Energy decomposition analysis reveals that dispersion plays the major role towards stabilizing these systems.

Topological models to infer multiphase interstellar medium properties

Context.Spectroscopic observations of high-redshift galaxies slowly reveal the same complexity of the interstellar medium (ISM) as expected from resolved observations in nearby galaxies. While providing, in principle, a wealth of diagnostics concerning galaxy evolution, star formation, or the nature and influence of compact objects, such high-zspectra are often spatially and spectrally unresolved, and inferring reliable diagnostics represents a major obstacle. Bright, nearby, unresolved galaxies observed in the optical and infrared domains provide many constraints to design methods to infer ISM properties, but they have so far been limited to deterministic methods and/or with simple topological assumptions (e.g., single 1D model).Aims.It is urgent to build upon previous ISM multiphase and multicomponent methods by using a probabilistic approach that makes it possible to derive probability density functions for relevant parameters while also enabling a large number of free parameters with potential priors. The goal is to provide a flexible statistical framework that is agnostic to the model grid and that considers either a few discrete components defined by their parameter values and/or statistical distributions of parameters. In this paper, we present a first application with the objective to infer probability distributions of several physical parameters (e.g., the mass of H0, H2, escape fraction of ionizing photons, and metallicity) for the star-forming regions of the metal-poor dwarf galaxy I Zw 18 in order to confirm the low molecular gas content and high escape fraction of ionizing photons from Hiiregions.Methods.We present a Bayesian approach to model a suite of spectral lines using a sequential Monte Carlo method provided by the Python package PyMC which combines several concepts such as tempered likelihoods, importance sampling, and independent Metropolis-Hastings chains. The algorithm, provided by the associated code MULTIGRIS, accepts a few components which can be represented as sectors around one or several stellar clusters, or continuous (e.g., power-law, normal) distributions for any given parameter. We applied this approach to a grid of models calculated with the photoionization and photodissociation code Cloudy in order to produce topological models of I Zw 18.Results.The statistical framework we present makes it possible to consider a large number of spectroscopic tracers, with the extinction and systematic uncertainties as potential additional random variables. We applied this technique to the galaxy I Zw 18 in order to reproduce and go beyond previous topological models specifically tailored to this object. While our grid is designed for global properties of low-metallicity star-forming galaxies, we were able to calculate accurate values for the metallicity, number of ionizing photons, masses of ionized and neutral hydrogen, as well as the dust mass and the dust-to-gas mass ratio in I Zw 18. We find a relatively modest amount of H2(~105M⊙) which is predominantly CO-dark and traced by C+rather than C0. Nevertheless, more than 90% of the [Cii] emission is associated with the neutral atomic gas. Our models confirm the necessity to include an X-ray source with an inferred luminosity in good agreement with direct X-ray observations. Finally, we investigate the escape fraction of ionizing photons for different energy ranges. While the escape fraction for the main Hiiregion lies around 50–65%, we show that most of the soft X-ray photons are able to escape and may play a role in the ionization and heating of the circumgalactic or intergalactic medium.Conclusions.Multicomponent ISM models associate a complex enough distribution of matter and phases with a simple enough topological description to be constrained with probabilistic frameworks. Despite ignoring effects such as reflected light, the diffuse radiation field, or ionization by several non-cospatial sources, they remain well adapted to individual Hiiregions and to star-forming galaxies dominated by one or a few Hiiregions, and the improvement due to the combination of several components largely compensates for other secondary effects.

Chemical abundances in the dwarf galaxy NGC 4163 based on the nebular and auroral emission lines

AbstractWe constructed an oxygen abundance map and N/O ratio map of the unusually low excitation dwarf irregular galaxy NGC 4163 based on publicly available spectroscopy obtained by the MaNGA survey. We detected auroral emission line [O II]7320,7330 which allows us to measure chemical abundance by direct method. We found that the scatter of the oxygen abundance derived by the strong line method is large. The oxygen abundances 12 + log(O/H) derived by strong line method vary from to with a mean value of . The oxygen abundances derived in two apertures of 2 arcseconds by the direct method using our measurements of the auroral line is about 7.8 dex. The nitrogen‐to‐oxygen ratio of about −1.5 is typical value for a low metallicity galaxy, maybe slightly shifted towards higher N/O ratios with respect to the N/O values in the H II regions in nearby galaxies. An unusual negative trend between (N/O) and oxygen abundance is detected. NGC 4163 is a gas‐poor galaxy with a neutral atomic gas mass fraction of around 0.25. The oxygen abundance in the galaxy is only around 0.1 of the oxygen abundance potentially attainable in a galaxy with such a gas mass fraction. The low metallicity coupled with the low gas mass fraction implies that either the metallicity of the interstellar medium of the galaxy was reduced by pristine gas infall in the recent epoch or the evolution of this galaxy was accompanied by strong galactic winds.

Radiative hadronization: Photon emission at hadronization from quark-gluon plasma

We investigate photon emission at the hadronization stage from a quark-gluon plasma created in relativistic heavy-ion collisions. A recombination-model picture suggests that a quark and an antiquark bind into a meson state in hadronization, which would apparently violate the energy conservation if there is nothing else involved. We consider here a hadronization process where the recombination accompanies a photon emission. This is an analog of the "{\it radiative recombination}" known in plasma physics, such as $e^- + p^+ \to {\rm H}^0 +\gamma$, which occurs when an electromagnetic plasma goes back to a neutral atomic gas. The "radiative hadronization" picture will bring about (i) an enhancement of the photon yield, (ii) significant flow of photons similar to that of hadrons, and (iii) the photon transverse momentum ($p_T$) distribution with a thermal profile whose effective temperature is given by blue-shifted temperature of quarks. Here as a simplest and phenomenological realization of the radiative hadronization, we modify the recombination model to involve a photon emission and evaluate the photon yield with this modified model. Adding this contribution to the direct photon yield along with thermal photon contribution calculated with a hydrodynamic model and a parametrized contribution of prompt photons, we study the $p_T$ spectrum and elliptic flow of the photons produced in heavy-ion collisions at RHIC and LHC energies.

MUSE–ALMA haloes VII: survey science goals & design, data processing and final catalogues

ABSTRACT The gas cycling in the circumgalactic regions of galaxies is known to be multi-phase. The MUSE–ALMA Haloes survey gathers a large multi-wavelength observational sample of absorption and emission data with the goal to significantly advance our understanding of the physical properties of such CGM gas. A key component of the MUSE–ALMA Haloes survey is the multi-facility observational campaign conducted with VLT/MUSE, ALMA, and HST. MUSE–ALMA Haloes targets comprise 19 VLT/MUSE IFS quasar fields, including 32 zabs <0.85 strong absorbers with measured N(H i) ≥1018 cm−2 from UV-spectroscopy. We additionally use a new complementary HST medium program to characterize the stellar content of the galaxies through a 40-orbit three-band UVIS and IR WFC3 imaging. Beyond the absorber-selected targets, we detect 3658 sources all fields combined, including 703 objects with spectroscopic redshifts. This galaxy-selected sample constitutes the main focus of the current paper. We have secured millimeter ALMA observations of some of the fields to probe the molecular gas properties of these objects. Here, we present the overall survey science goals, target selection, observational strategy, data processing and source identification of the full sample. Furthermore, we provide catalogues of magnitude measurements for all objects detected in VLT/MUSE, ALMA, and HST broad-band images and associated spectroscopic redshifts derived from VLT/MUSE observations. Together, this data set provides robust characterization of the neutral atomic gas, molecular gas and stars in the same objects resulting in the baryon census of condensed matter in complex galaxy structures.

The ALMA REBELS Survey: The Cosmic H i Gas Mass Density in Galaxies at z ≈ 7

The neutral atomic gas content of individual galaxies at large cosmological distances has until recently been difficult to measure due to the weakness of the hyperfine H i 21 cm transition. Here we estimate the H i gas mass of a sample of main-sequence star-forming galaxies at z ∼ 6.5–7.8 surveyed for [C ii] 158 μm emission as part of the Reionization Era Bright Emission Line Survey (REBELS), using a recent calibration of the [C ii]-to-H i conversion factor. We find that the H i gas mass excess in galaxies increases as a function of redshift, with an average of M Hi /M ⋆ ≈ 10, corresponding to H i gas mass fractions of f Hi = M Hi /(M ⋆ + M Hi ) = 90%, at z ≈ 7. Based on the [C ii] 158 μm luminosity function (LF) derived from the same sample of galaxies, we further place constraints on the cosmic H i gas mass density in galaxies (ρ Hi ) at this redshift, which we measure to be . This estimate is substantially lower by a factor of ≈10 than that inferred from an extrapolation of damped Lyα absorber (DLA) measurements and largely depends on the exact [C ii] LF adopted. However, we find this decrease in ρ Hi to be consistent with recent simulations and argue that this apparent discrepancy is likely a consequence of the DLA sight lines predominantly probing the substantial fraction of H i gas in high-z galactic halos, whereas [C ii] traces the H i in the ISM associated with star formation. We make predictions for this buildup of neutral gas in galaxies as a function of redshift, showing that at z ≳ 5, only ≈10% of the cosmic H i gas content is confined in galaxies and associated with the star-forming ISM.

Photodissociation and X-Ray-Dominated Regions

The radiation from stars and active galactic nuclei (AGNs) creates photodissociation regions (PDRs) and X-ray-dominated regions (XDRs), where the chemistry or heating is dominated by far-ultraviolet (FUV) radiation or X-ray radiation, respectively. PDRs include a wide range of environments, from the diffuse interstellar medium (ISM) to dense star-forming regions. XDRs are found in the center of galaxies hosting AGNs, in protostellar disks, and in the vicinity of X-ray binaries. In this review, we describe the dominant thermal, chemical, and radiation transfer processes in PDRs and XDRs, as well as give a brief description of models and their use for analyzing observations. We then present recent results from Milky Way, nearby extragalactic, and high-redshift observations. Several important results include the following: ▪ Velocity-resolved PDR lines reveal the kinematics of the neutral atomic gas and provide constraints on the stellar feedback process. Their interpretation is, however, in dispute, as observations suggest a prominent role for stellar winds, whereas they are much less important in theoretical models. ▪ A significant fraction of molecular mass resides in CO-dark gas especially in low-metallicity and/or highly irradiated environments. ▪ The CO ladder and [Ci]/[Cii] ratios can determine if FUV or X rays dominate the ISM heating of extragalactic sources. ▪ With Atacama Large Millimeter/submillimeter Array, PDR and XDR tracers are now routinely detected on galactic scales over cosmic time. This makes it possible to link the star-formation history of the Universe to the evolution of the physical and chemical properties of the gas.

PDRs4All: A JWST Early Release Science Program on Radiative Feedback from Massive Stars

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

Massive Galaxy Mergers Have Distinctive Global H i Profiles

Abstract The global 21 cm H i emission-line profile of a galaxy encodes valuable information on the spatial distribution and kinematics of the neutral atomic gas. Galaxy interactions significantly influence the H i disk and imprint observable features on the integrated H i line profile. In this work, we study the neutral atomic gas properties of galaxy mergers selected from the Great Observatories All-sky LIRG Survey. The H i spectra come from new observations with the Five-hundred-meter Aperture Spherical Telescope and from a collection of archival data. We quantify the H i profile of the mergers with a newly developed method that uses the curve of growth of the line profile. Using a control sample of non-merger galaxies carefully selected to match the stellar mass of the merger sample, we show that mergers have a larger proportion of single-peaked H i profiles, as well as a greater tendency for the H i central velocity to deviate from the systemic optical velocity of the galaxy. By contrast, the H i profiles of mergers are not significantly more asymmetric than those of non-mergers.

Multiphase ISM in the z = 5.7 Hyperluminous Starburst SPT 0346–52

Abstract With ΣSFR ∼ 4200 M ⊙ yr−1 kpc−2, SPT 0346–52 (z = 5.7) is the most intensely star-forming galaxy discovered by the South Pole Telescope. In this paper, we expand on previous spatially resolved studies, using ALMA observations of dust continuum, [N ii] 205 μm, [C ii] 158 μm, [O i] 146 μm, and undetected [N ii] 122 μm and [O i] 63 μm emission to study the multiphase interstellar medium (ISM) in SPT 0346–52. We use pixelated, visibility-based lens modeling to reconstruct the source-plane emission. We also model the source-plane emission using the photoionization code cloudy and find a supersolar metallicity system. We calculate T dust = 48.3 K and λ peak = 80 μm and see line deficits in all five lines. The ionized gas is less dense than comparable galaxies, with n e < 32 cm−3, while ∼20% of the [C ii] 158 μm emission originates from the ionized phase of the ISM. We also calculate the masses of several phases of the ISM. We find that molecular gas dominates the mass of the ISM in SPT 0346–52, with the molecular gas mass ∼4× higher than the neutral atomic gas mass and ∼100× higher than the ionized gas mass.

The column densities of molecular gas across cosmic time: bridging observations and simulations

ABSTRACT Observations of the cosmic evolution of different gas phases across time indicate a marked increase in the molecular gas mass density towards z ∼ 2–3. Such a transformation implies an accompanied change in the global distribution of molecular hydrogen column densities ($N_{\rm {H_2}}$). Using observations by PHANGS-ALMA/SDSS and simulations by GRIFFIN/IllustrisTNG we explore the evolution of this H2 column density distribution function [$f(N_{\rm {H}_2})$]. The H2 (and H i) column density maps for TNG50 and TNG100 are derived in post-processing and are made available through the IllustrisTNG online API. The shape and normalization of $f(N_{\rm {H}_2})$ of individual main-sequence star-forming galaxies are correlated with the star formation rate (SFR), stellar mass (M*), and H2 mass ($M_{\rm {H}_2}$) in both observations and simulations. TNG100, combined with H2 post-processing models, broadly reproduces observations, albeit with differences in slope and normalization. Also, an analytically modelled f(N), based on exponential gas discs, matches well with the simulations. The GRIFFIN simulation gives first indications that the slope of $f(N_{\rm {H}_2})$ might not majorly differ when including non-equilibrium chemistry in simulations. The $f(N_{\rm {H}_2})$ by TNG100 implies that higher molecular gas column densities are reached at z = 3 than at z = 0. Further, denser regions contribute more to the molecular mass density at z = 3. Finally, H2 starts dominating compared to H i only at column densities above log($N_{\rm {H}_2} / \rm {cm}^{-2}) \sim 21.8\!-\!22$ at both redshifts. These results imply that neutral atomic gas is an important contributor to the overall cold gas mass found in the ISM of galaxies including at densities typical for molecular clouds at z = 0 and 3.

Mobile ion in a Fermi sea

The remarkable single particle control of individual ions combined with the versatility of ultracold atomic gases makes hybrid ion-atom system an exciting new platform for quantum simulation of few- and many-body quantum physics. Here, we study theoretically the properties of a mobile ion immersed in a quantum degenerate gas of fermionic atoms. Using an effective low-energy atom-ion interaction together with a well established approach that includes exactly two-body correlations, we calculate the full spectral response of the ion and demonstrate the existence of several quasiparticle branches, which are charged analogues of the Fermi polaron observed in neutral atomic gases. Due to the long-range nature of the atom-ion interaction, these ionic Fermi polarons have several properties distinct from their neutral counterparts such as the simultaneous presence of several stable states and smooth transitions from repulsive to attractive polarons with increasing interaction strength. Surprisingly, the residue of the ionic polaron is shown to increase with the Fermi density for fixed interaction strength, which is in marked contrast to the neutral polaron. The properties of the ionic polaron approach that of the neutral polaron only in the low density limit where the average interparticle spacing is larger than the characteristic length of the atom-ion interaction. We finally analyse the effects of the Fermi gas on the molecular ions, which are bound atom-dimer states.

GASKAP Pilot Survey Science. II. ASKAP Zoom Observations of Galactic 21 cm Absorption

Abstract Using the Australian Square Kilometre Array Pathfinder to measure 21 cm absorption spectra toward continuum background sources, we study the cool phase of the neutral atomic gas in the far outer disk, and in the inner Galaxy near the end of the Galactic bar at longitude 340°. In the inner Galaxy, the cool atomic gas has a smaller scale height than in the solar neighborhood, similar to the molecular gas and the super-thin stellar population in the bar. In the outer Galaxy, the cool atomic gas is mixed with the warm, neutral medium, with the cool fraction staying roughly constant with the Galactic radius. The ratio of the emission brightness temperature to the absorption, i.e., 1 − e −τ , is roughly constant for velocities corresponding to Galactic radius greater than about twice the solar circle radius. The ratio has a value of about 300 K, but this does not correspond to a physical temperature in the gas. If the gas causing the absorption has kinetic temperature of about 100 K, as in the solar neighborhood, then the value 300 K indicates that the fraction of the gas mass in this phase is one-third of the total H i mass.

A Hard Sphere Model for Bimolecular Recombination of Heavy Ions

We propose a hard sphere model of bimolecular recombination RM+ + X– → MX + R, where M+ is an alkali ion, X– is a halide ion, and R is a neutral rare gas or mercury atom. Calculations are carried out for M+ = Cs+, X– = Br–, R = Ar, Kr, Xe, Hg, for collision energies in the range from 1 to 10 eV, and for distributions of the RM+ complex internal energy corresponding to temperatures of 500, 1000, and 2000 K. The excitation functions and opacity functions of bimolecular recombination in the hard sphere approximation are found, and the classification of the collisions according to the sequences of pairwise encounters of the particles is considered. In more than half of all the cases, recombination occurs due to a single impact of the Br– ion with the R atom. For the recombination XeCs+ + Br–, the hard sphere model enables one to reproduce the most important characteristics of the collision energy dependence of the recombination probability obtained within the framework of quasiclassical trajectory calculations.

Numerical profile correction of microwave cavity resonance spectroscopy measurements of the electron density in low-pressure discharges.

Low-temperature plasmas are widely studied in laboratory environments and form the backbone of many industrial processes. Highly energized electrons enable processes such as ionization, dissociation, and plasma chemical reactions, while the heavy species, such as neutral gas atoms and molecules, remain near room temperature. Hence, understanding the electron dynamics is crucial to the control and optimization of plasmas and their applications. In this contribution, we investigated the impact of electron density profile correction on microwave cavity resonance spectroscopy (MCRS) as a diagnostic tool for low-pressure discharges. Following standard practice, we first obtained a volume-averaged electron density by assuming a uniform plasma in the interpretation of the MCRS diagnostic technique. Second, we compare the experiments with a numerical model solved using PLASIMO software to evaluate the predictive capabilities. Third, we obtained profile-corrected electron densities by means of incorporating the numerically obtained distribution of the electron density and the numerical solution for the resonant microwave electric field in the interpretation of the experimental data using MCRS. Although the volume-averaged data agree closely with the electron density found from the numerical model, it is shown that implementing the spatial distribution of the electron density and the microwave electric field leads to a significant correction to the experimental data. The developed strategy could easily be implemented in other situations deploying MCRS as a non-invasive technique for measuring the electron density.

Structure Formation After the Era of Cosmic Matter Recombination

In an aforegoing paper (Fahr and Heyl, 2021) we have studied in physical details the event of cosmic matter recombination expected at about 400000 years after the Big Bang at cosmic photon redshifts of about zr =1000. It turned out there, that photons taken as surely cooling by permanent increase of their cosmic redshifts, while electrons and protons partly are cooled by Thomson scatter processes with photons, but partly are heated due to the Hubble expansion of the universe. It can be shown, however, that in this cosmic epoch the cooling of electrons and protons is much more effective than the heating, and that a recombination of cosmic matter to neutral H-atoms thus is unavoidable. We then show, however, that the neutral gas atoms do not couple anymore to the cosmic CMB photon field, but instead are subject only to the Hubble migration in velocity space and thus become heated again. The question then poses itself, how cosmic structure formation in a gas with decreasing density and increasing temperature should have been able to take place. Where did the galaxies and clusters of galaxies come from? Looking into the unstable, self-gravitating acoustic oscillation modes we find the answer at what cosmic times which magnitudes of self gravitating critical masses can have been produced that could have sustained till the present times.

From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics.

Mass spectrometry (MS) is a powerful tool in chemical research and substance identification. For the computational modeling of electron ionization MS, we have developed the quantum-chemical electron ionization mass spectra (QCEIMS) program. Here, we present an extension of QCEIMS to calculate collision-induced dissociation (CID) spectra. The more general applicability is accounted for by the new name QCxMS, where "x" refers to EI or CID. To this end, fragmentation and rearrangement reactions are computed "on-the-fly" in Born-Oppenheimer molecular dynamics (MD) simulations with the semiempirical GFN2-xTB Hamiltonian, which provides an efficient quantum mechanical description of all elements up to Z = 86 (Rn). Through the explicit modeling of multicollision processes between precursor ions and neutral gas atoms as well as temperature-induced decomposition reactions, QCxMS provides detailed insight into the collision kinetics and fragmentation pathways. In combination with the CREST program to determine the preferential protonation sites, QCxMS becomes the first standalone MD-based program that can predict mass spectra based solely on molecular structures as input. We demonstrate this for six organic molecules with masses ranging from 159 to 296 Da, for which QCxMS yields CID spectra in reasonable agreement with experiments.