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.

/pdf/the-hitran-2008-molecular-spectroscopic-database-1ud8clpej3.pdf

The HITRAN 2008 molecular spectroscopic database

Since its first publication in 1973, the HITRAN molecular spectroscopic database has been recognized as the international standard for providing the necessary fundamental spectroscopic parameters for diverse atmospheric and laboratory transmission and radiance calculations. There have been periodic editions of HITRAN over the past decades as the database has been expanded and improved with respect to the molecular species and spectral range covered, the number of parameters included, and the accuracy of this information. The 1996 edition not only includes the customary line-by-line transition parameters familiar to HITRAN users, but also cross-section data, aerosol indices of refraction, software to filter and manipulate the data, and documentation. This paper describes the data and features that have been added or replaced since the previous edition of HITRAN. We also cite instances of critical data that are forthcoming.

https://hitran.org/media/refs/HITRAN-1996.pdf

The hitran molecular spectroscopic database and hawks (hitran atmospheric workstation): 1996 edition

A new molecular spectroscopic database for high-temperature modeling of the spectra of molecules in the gas phase is described. This database, called HITEMP, is analogous to the HITRAN database but encompasses many more bands and transitions than HITRAN for the absorbers H2O, CO2, CO, NO, and OH. HITEMP provides users with a powerful tool for a great many applications: astrophysics, planetary and stellar atmospheres, industrial processes, surveillance, non-local thermodynamic equilibrium problems, and investigating molecular interactions, to name a few. The sources and implementation of the spectroscopic parameters incorporated into HITEMP are discussed.

HITEMP, the high-temperature molecular spectroscopic database

We present the results of a new series of nongray calculations of the atmospheres, spectra, colors, and evolution of extrasolar giant planets (EGPs) and brown dwarfs for effective temperatures below 1300 K This theory encompasses most of the mass/age parameter space occupied by substellar objects and is the first spectral study down to 100 K These calculations are in aid of the multitude of searches being conducted or planned around the world for giant planets and brown dwarfs and reveal the exotic nature of the class Generically, absorption by H2 at longer wavelengths and H2O opacity windows at shorter wavelengths conspire to redistribute flux blueward Below 1200 K, methane is the dominant carbon bearing molecule and is a universal diagnostic feature of EGP and brown dwarf spectra We find that the primary bands in which to search are Z (~105 ?m), J (~12 ?m), H (~16 ?m), K (~22 ?m), M (~5 ?m), and N (~10 ?m), that enhancements of the emergent flux over blackbody values, in particular in the near infrared, can be by many orders of magnitude, and that the infrared colors of EGPs and brown dwarfs are much bluer than previously believed In particular, relative to J and H, the K band flux is reduced by CH4 and H2 absorption Furthermore, we conclude that for Teff's below 1200 K most or all true metals may be sequestered below the photosphere, that an interior radiative zone is a generic feature of substellar objects, and that clouds of H2O and NH3 are formed for Teff's below ~400 and ~200 K, respectively This study is done for solar-metallicity objects in isolation and does not include the effects of stellar insulation Nevertheless, it is a comprehensive attempt to bridge the gap between the planetary and stellar realms and to develop a nongray theory of objects from 03MJ (Saturn) to 70MJ (~007 M?) We find that the detection ranges for brown dwarf/EGP discovery of both ground- and space-based telescopes are larger than previously estimated

https://iopscience.iop.org/article/10.1086/305002/pdf

A Nongray Theory of Extrasolar Giant Planets and Brown Dwarfs

. Biomass burning (BB) is the second largest source of trace gases and the largest source of primary fine carbonaceous particles in the global troposphere. Many recent BB studies have provided new emission factor (EF) measurements. This is especially true for non-methane organic compounds (NMOC), which influence secondary organic aerosol (SOA) and ozone formation. New EF should improve regional to global BB emissions estimates and therefore, the input for atmospheric models. In this work we present an up-to-date, comprehensive tabulation of EF for known pyrogenic species based on measurements made in smoke that has cooled to ambient temperature, but not yet undergone significant photochemical processing. All EFs are converted to one standard form (g compound emitted per kg dry biomass burned) using the carbon mass balance method and they are categorized into 14 fuel or vegetation types. Biomass burning terminology is defined to promote consistency. We compile a large number of measurements of biomass consumption per unit area for important fire types and summarize several recent estimates of global biomass consumption by the major types of biomass burning. Post emission processes are discussed to provide a context for the emission factor concept within overall atmospheric chemistry and also highlight the potential for rapid changes relative to the scale of some models or remote sensing products. Recent work shows that individual biomass fires emit significantly more gas-phase NMOC than previously thought and that including additional NMOC can improve photochemical model performance. A detailed global estimate suggests that BB emits at least 400 Tg yr−1 of gas-phase NMOC, which is almost 3 times larger than most previous estimates. Selected recent results (e.g. measurements of HONO and the BB tracers HCN and CH3CN) are highlighted and key areas requiring future research are briefly discussed.

/pdf/emission-factors-for-open-and-domestic-biomass-burning-for-20tklb2vkv.pdf

Emission factors for open and domestic biomass burning for use in atmospheric models

The High Resolution Infrared Spectrum of CH3D in the Region 900–1700 cm−1

Description of vibration-rotation energies of nonrigid triatomic molecules using the generating function method

Full 9-dimensional ab initio potential energy surfaces for the methane molecule are constructed using extended electronic structure coupled-cluster calculations with various series of basis sets following increasing X cardinal numbers: cc-pVXZ (X = 3, 4, 5, 6), aug-cc-ACVXZ (X = 3, 4, 5), and cc-pCVXZ-F12 (X = 3, 4). High-order dynamic electron correlations including triple and quadrupole excitations as well as relativistic and diagonal Born-Oppenheimer breakdown corrections were accounted for. Analytical potential functions are parametrized as non-polynomial expansions in internal coordinates in irreducible tensor representation. Vibrational energy levels are reported using global variational nuclear motion calculations with exact kinetic energy operator and a full account of the tetrahedral symmetry of CH4. Our best ab initio surface including above-mentioned contributions provides the rms (obs.-calc.) errors of less than 0.11 cm−1 for vibrational band centers below 4700 cm−1, and ∼0.3 cm−1 for all 229 assigned experimentally determined vibrational levels up to the Icosad range <7900 cm−1 without empirically adjusted parameters. These results improve the accuracy of ab initio methane vibrational predictions by more than an order of magnitude with respect to previous works. This is an unprecedented accuracy of first-principles calculations of a five-atomic molecule for such a large data set. New ab initio potential results in significantly better band center predictions even in comparison with best available empirically corrected potential energy surfaces. The issues related to the basis set extrapolation and an additivity of various corrections at this level of accuracy are discussed.

Vl.G. Tyuterev

Papers

The High Resolution Infrared Spectrum of CH3D in the Region 900–1700 cm−1

Description of vibration-rotation energies of nonrigid triatomic molecules using the generating function method

First fully ab initio potential energy surface of methane with a spectroscopic accuracy

Fourth-order invariant parameters for F2 isolated fundamental states of tetrahedral molecules: The study of the ν4 band of 12CH4

Analysis of the 2ν1 + 2ν2 + ν3 Band of Ozone