This paper describes the contents of the 2016 edition of the HITRAN molecular spectroscopic compilation. The new edition replaces the previous HITRAN edition of 2012 and its updates during the intervening years. The HITRAN molecular absorption compilation is composed of five major components: the traditional line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, infrared absorption cross-sections for molecules not yet amenable to representation in a line-by-line form, collision-induced absorption data, aerosol indices of refraction, and general tables such as partition sums that apply globally to the data. The new HITRAN is greatly extended in terms of accuracy, spectral coverage, additional absorption phenomena, added line-shape formalisms, and validity. Moreover, molecules, isotopologues, and perturbing gases have been added that address the issues of atmospheres beyond the Earth. Of considerable note, experimental IR cross-sections for almost 300 additional molecules important in different areas of atmospheric science have been added to the database. The compilation can be accessed through www.hitran.org. Most of the HITRAN data have now been cast into an underlying relational database structure that offers many advantages over the long-standing sequential text-based structure. The new structure empowers the user in many ways. It enables the incorporation of an extended set of fundamental parameters per transition, sophisticated line-shape formalisms, easy user-defined output formats, and very convenient searching, filtering, and plotting of data. A powerful application programming interface making use of structured query language (SQL) features for higher-level applications of HITRAN is also provided.

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The HITRAN 2008 molecular spectroscopic database

Monthly Notices is one of the three largest general primary astronomical research publications. It is an international journal, published by the Royal Astronomical Society. This article 1 describes its publication policy and practice.

Monthly Notices of the Royal Astronomical Society

CO line emission represents the most accessible and widely used tracer of the molecular interstellar medium. This renders the translation of observed CO intensity into total H2 gas mass critical to understand star formation and the interstellar medium in our Galaxy and beyond. We review the theoretical underpinning, techniques, and results of efforts to estimate this CO-to-H2 “conversion factor,” XCO, in different environments. In the Milky Way disk, we recommend a conversion factor XCO = 2×10 20 cm −2 (K km s −1 ) −1 with ±30% uncertainty. Studies of other “normal galaxies” return similar values in Milky Way-like disks, but with greater scatter and systematic uncertainty. Departures from this Galactic conversion factor are both observed and expected. Dust-based determinations, theoretical arguments, and scaling relations all suggest that XCO increases with decreasing metallicity, turning up sharply below metallicity ≈ 1/3–1/2 solar in a manner consistent with model predictions that identify shielding as a key parameter. Based on spectral line modeling and dust observations, XCO appears to drop in the central, bright regions of some but not all galaxies, often coincident with regions of bright CO emission and high stellar surface density. This lower XCO is also present in the overwhelmingly molecular interstellar medium of starburst galaxies, where several lines of evidence point to a lower CO-to-H2 conversion factor. At high redshift, direct evidence regarding the conversion factor remains scarce; we review what is known based on dynamical modeling and other arguments. Subject headings: ISM: general — ISM: molecules — galaxies: ISM — radio lines: ISM

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The CO-to-H2 Conversion Factor

Intermolecular And Surface Forces

We present a quantitative model for the infrared emission from dust in the diffuse interstellar medium. The model consists of a mixture of amorphous silicate grains and carbonaceous grains, each with a wide size distribution ranging from molecules containing tens of atoms to large grains 1 μm in diameter. We assume that the carbonaceous grains have properties like polycyclic aromatic hydrocarbons (PAHs) at very small sizes and graphitic properties for radii a 50 A. On the basis of recent laboratory studies and guided by astronomical observations, we propose astronomical absorption cross sections for use in modeling neutral and ionized PAHs from the far-ultraviolet to the far-infrared. We also propose modifications to the far-infrared emissivity of astronomical silicate. We calculate energy distribution functions for small grains undergoing temperature spikes caused by stochastic absorption of starlight photons using realistic heat capacities and optical properties. Using a grain-size distribution consistent with the observed interstellar extinction, we are able to reproduce the near-IR to submillimeter emission spectrum of the diffuse interstellar medium, including the PAH emission features at 3.3, 6.2, 7.7, 8.6, and 11.3 μm. The model is compared with the observed emission at high Galactic latitudes as well as in the Galactic plane, as measured by the COBE/DIRBE, COBE/FIRAS, IRTS/MIRS, and IRTS/NIRS instruments. The model has 60 × 10-6 of C (relative to H) locked up in PAHs, with 45 × 10-6 of C in a component peaking at ~6 A (NC ≈ 100 carbon atoms) to account for the PAH emission features and with 15 × 10-6 of C in a component peaking at ~50 A to account for the 60 μm flux. The total infrared emission is in excellent agreement with COBE/DIRBE observations at high Galactic latitudes, just as the albedo for our grain model is in accord with observations of the diffuse Galactic light. The aromatic absorption features at 3.3 and 6.2 μm predicted by our dust model are consistent with observations. We calculate infrared emission spectra for our dust model heated by a range of starlight intensities, from 0.3 to 104 times the local interstellar radiation field, and we tabulate the intensities integrated over the SIRTF/IRAC and MIPS bands. We also provide dust opacities tabulated from the extreme-ultraviolet to submillimeter wavelengths.

https://iopscience.iop.org/article/10.1086/323147/pdf

Infrared Emission from Interstellar Dust. II. The Diffuse Interstellar Medium

Aims. We model the synthesis of molecules and dust in the inner wind of the oxygen-rich Mira-type star IK Tau by considering the effects of periodic shocks induced by the stellar pulsation on the gas and by following the non-equilibrium chemistry in the shocked gas layers between 1 R ⋆ and 10 R ⋆ . We consider a very complete set of molecules and dust clusters, and combine the nucleation phase of dust formation with the condensation of these clusters into dust grains. We also test the impact of increasing the local gas density. Our derived molecular abundances and dust properties are compared to the most recent observational data.Methods. A semi-analytical formalism based on parameterised fluid equations is used to describe the gas density, velocity, and temperature in the inner wind. The chemistry is described by using a chemical kinetic network of reactions and the condensation mechanism is described by a Brownian formalism. A set of stiff, ordinary, coupled differential equations is solved, and molecular abundances, dust cluster abundances, grain size distributions and dust masses are derived.Results. The shocks drive an active non-equilibrium chemistry in the dust formation zone of IK Tau where the collision destruction of CO in the post-shock gas triggers the formation of C-bearing species such as HCN and CS. Most of the modelled molecular abundances agree well with the latest values derived from Herschel data, except for SO2 and NH3 , whose formation may not occur in the inner wind. Clusters of alumina, Al2 O3 , are produced within 2 R ⋆ and lead to a population of alumina grains close to the stellar surface. Clusters of silicates (Mg2 SiO4 ) form at larger radii (r > 3R ⋆ ), where their nucleation is triggered by the formation of HSiO and H2 SiO. They efficiently condense and reach their final grain size distribution between ~6 R ⋆ and 8 R ⋆ with a major population of medium size grains peaking at ~200 A. This two dust-shell configuration agrees with recent interferometric observations. The derived dust-to-gas mass ratio for IK Tau is in the range 1–6 × 10-3 and agrees with values derived from observations of O-rich Mira-type stars. Conclusions. Our results confirm the importance of periodic shocks in chemically shaping the inner wind of AGB stars and providing gas conditions conducive to the efficient synthesis of molecules and dust by non-equilibrium processes. They indicate that the wind acceleration will possibly develop in the radius range 4–8 R ⋆ in IK Tau.

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Dust formation in the oxygen-rich AGB star IK Tauri

We model the synthesis of molecules and dust in the inner wind of the oxygen-rich Mira-type star IK Tau, by considering the effects of periodic shocks induced by the stellar pulsation on the gas, and by following the non-equilibrium chemistry in the shocked gas layers between 1 and 10 Rstar. We consider a complete set of molecules and dust clusters, and combine the nucleation phase of dust formation with the condensation of these clusters into dust grains. Our derived molecular abundances and dust properties are compared to the most recent observational data. The chemistry is described by using a chemical kinetic network of reactions and the condensation mechanism is described by a Brownian formalism. The shocks drive an active non-equilibrium chemistry in the dust formation zone of IK Tau where the collision destruction of CO in the post-shock gas triggers the formation of C-bearing species such as HCN and CS. Most of the modelled molecular abundances agree well with the latest values derived from Herschel data. Clusters of alumina are produced within 2 Rstar and lead to a population of alumina grains close to the stellar surface. Clusters of silicates form at larger radii (r > 3 Rstar), where their nucleation is triggered by the formation of HSiO and H2SiO. They efficiently condense and reach their final grain size distribution between ~ 6 and 8 Rstar, with a major population of medium size grains peaking at~ 0.02 microns. This two dust-shell configuration agrees with recent interferometric observations. The derived dust-to-gas mass ratio for IK Tau is in the range 1-6x10^-3 and agrees with values derived from observations of O-rich Mira-type stars. Our results confirm the importance of periodic shocks in chemically shaping the inner wind of AGB stars and providing gas conditions conducive to the efficient synthesis of molecules and dust by non-equilibrium processes.

/pdf/dust-formation-in-the-oxygen-rich-agb-star-ik-tau-57n2qpvit2.pdf

Dust formation in the oxygen-rich AGB star IK Tau

We study the formation of molecular precursors to dust in the ejecta of Population III supernovae (Pop. III SNe) using a chemical kinetic approach to follow the evolution of small dust cluster abundances from day 100 to day 1000 after explosion. Our work focuses on zero-metallicity 20 M sun and 170 M sun progenitors, and we consider fully macroscopically mixed and unmixed ejecta. The dust precursors comprise molecular chains, rings, and small clusters of chemical composition relevant to the initial elemental composition of the ejecta under study. The nucleation stage for small silica, metal oxides and sulfides, pure metal, and carbon clusters is described with a new chemical reaction network highly relevant to the kinetic description of dust formation in hot circumstellar environments. We consider the effect of the pressure dependence of critical nucleation rates and test the impact of microscopically mixed He + on carbon dust formation. Two cases of metal depletion on silica clusters (full and no depletion) are considered to derive upper limits to the amounts of dust produced in SN ejecta at 1000 days, while the chemical composition of clusters gives a prescription for the type of dust formed in Pop. III SNe. We show that the cluster mass produced in the fully mixed ejecta of a 170 M sun progenitor is ~ 25 M sun whereas its 20 M sun counterpart forms ~ 0.16 M sun of clusters. The unmixed ejecta of a 170 M sun progenitor SN synthesize ~5.6 M sun of small clusters, while its 20 M sun counterpart produces ~0.103 M sun . Our results point to smaller amounts of dust formed in the ejecta of Pop. III SNe by a factor of ~ 5 compared to values derived by previous studies, and to different dust chemical compositions. Such deviations result from some erroneous assumptions made, the inappropriate use of classical nucleation theory to model dust formation, and the omission of the synthesis of molecules in SN ejecta. We also find that the unmixed ejecta of massive Pop. III SNe chiefly form silica and/or silicates, and pure silicon grains whereas their lower mass counterparts form a dust mixture dominated by silica and/or silicates, pure silicon, and iron sulfides. Amorphous carbon can only condense via the nucleation of carbon chains and rings characteristic of the synthesis of fullerenes when the ejecta carbon-rich zone is deprived of He + . The first dust enrichment to the primordial gas in the early universe from Pop. III massive SN comprises primarily pure silicon, silica, and silicates. If carbon dust is present at redshift z > 6, alternative dust sources must be considered.

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The Chemistry of Population III Supernova Ejecta. II. The Nucleation of Molecular Clusters as a Diagnostic for Dust in the Early Universe

Two distinct scenarios for the origin of the approximately 4 x 10(exp 8) Solar Mass of dust observed in the high-redshift (z = 6.4) quasar J1148+5251 have been proposed. The first assumes that this galaxy is much younger than the age of the universe at that epoch so that only supernovae, could have produced this dust. The second scenario assumes a significantly older galactic age, so that the dust could have formed in lower-mass AGB stars. Presenting new integral solutions for the chemical evolution of metals and dust in galaxies, we offer a critical evaluation of these two scenarios. ^N;"(,, show that the AGB scenario is sensitive to the details of the galaxy's star formation history (SFH), which must consist of an early intense starburst followed by a period of low stellar activity. The presence or absence of massive amounts of dust in high-redshift galaxies can therefore be used to infer their SFH. However, a problem with the AGB scenario is that it produces a stellar mass that is significantly larger than the inferred dynamical mass of J1148+5251, an yet unresolved discrepancy. If this problem persists, then additional sites for the growth or formation of dust, such as molecular clouds or dense clouds around active galactic nuclei, must be considered.

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The Origin of Dust in the Early Universe: Probing the Star Formation History of Galaxies by Their Dust Content

We study the formation and destruction of molecules in the ejecta of Population III supernovae (SNe) using a chemical kinetic approach to follow the evolution of molecular abundances from day 100 to day 1000 after explosion. The chemical species included in the study range from simple diatomic molecules to more complex dust precursor species. All relevant molecule formation and destruction processes that are unique to the SN environment are considered. Our work focuses on zero-metallicity progenitors with masses of 20, 170, and 270 M ☉, and we study the effect of different levels of heavy element mixing and the inward diffusion of hydrogen and helium on the ejecta chemistry. We show that the ejecta chemistry does not reach a steady state within the relevant timespan (~3 yr) for molecule formation, thus invalidating previous results relying on this assumption. The primary species formed in the harsh SN environment are O2, CO, SiS, and SO. The SiO, formed as early as 200 days after explosion, is rapidly depleted by the formation of silica molecular precursors in the ejecta. The rapid conversion of CO to C2 and its thermal fractionation at temperatures above 5000 K allow for the formation of carbon chains in the oxygen-rich zone of the unmixed models, providing an important pathway for the formation of carbon dust in hot environments where the C/O ratio is less than 1. We show that the fully mixed ejecta of a 170 M ☉ progenitor synthesizes 11.3 M ☉ of molecules, whereas 20 M ☉ and 270 M ☉ progenitors produce 0.78 M ☉ and 3.2 M ☉ of molecules, respectively. The admixing of 10% of hydrogen into the fully mixed ejecta of the 170 M ☉ progenitor increases its molecular yield to ~47 M ☉. The unmixed ejecta of a 170 M ☉ progenitor SN without hydrogen penetration synthesizes ~37 M ☉ of molecules, whereas its 20 M ☉ counterpart produces ~1.2 M ☉. This smaller efficiency at forming molecules is due to the large fraction of He+ in the outer mass zone of the ejecta. Finally, we discuss the cosmological implication of molecule formation by Pop III SNe in the early universe.

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Isabelle Cherchneff

Papers

Dust formation in the oxygen-rich AGB star IK Tauri

Dust formation in the oxygen-rich AGB star IK Tau

The Chemistry of Population III Supernova Ejecta. II. The Nucleation of Molecular Clusters as a Diagnostic for Dust in the Early Universe

The Origin of Dust in the Early Universe: Probing the Star Formation History of Galaxies by Their Dust Content

The chemistry of population iii supernova ejecta. i. formation of molecules in the early universe