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

. 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

We describe in this paper the modifications, improvements, and enhancements to the HITRAN molecular absorption database that have occurred in the two editions of 1991 and 1992 The current database includes line parameters for 31 species and their isotopomers that are significant for terrestrial atmospheric studies This line-by-line portion of HITRAN presently contains about 709,000 transitions between 0 and 23,000/cm and contains three molecules not present in earlier versions: COF2, SF6, and H2S The HITRAN compilation has substantially more information on chlorofluorocarbons and other molecular species that exhibit dense spectra which are not amenable to line-by-line representation The user access of the database has been advanced, and new media forms are now available for use on personal computers

The hitran molecular database: editions of 1991 and 1992

First detection and analysis of the 3 ν 1 + ν 2 + ν 3 band of NO 2 by CRDS near 6156 cm −1

The vibrational-rotational energy levels of the first and second triads and the first and second hexads of the D2
 18O, HD18O, D2
 17O, and HD17O molecules are simulated on the basis of the Watson-type Hamiltonian and the rotation operator written in terms of the Pade–Borel approximants. Rotational, centrifugal distortion, and resonance constants and mixing coefficients of the resulting wave functions are found by the least squares method. The resonance interactions are analyzed. The predictive capability of the effective Hamiltonian parameters found is examined for the long extrapolated rotational quantum numbers.

Simulation of the vibrational-rotational energy levels of D218O, HD18O, D217O, and HD17O molecules by the effective Hamiltonian approach

The high resolution absorption spectrum of the NO2 molecule is recorded between 5855 and 6006 cm−1 by high sensitivity cavity ring down spectroscopy (CRDS). Positions and intensities in the 5 × 10−27 − 4 × 10−23 cm/molecule range are derived from the profile fitting of more than 6900 lines. The absorption is dominated by the transitions of the (103)–(000) vibrational band centered at 5984.704 cm−1. The spectrum is assigned and modeled using an effective Hamiltonian (EH) which explicitly takes into account a spin–rotational interaction and interaction of the (103) bright state with three “dark” states: (122), (080) and (410). The ν1 + 3ν3  band was already analyzed by Fourier transform spectroscopy (FTS) in Miljanic S., Perrin A., Orphal J., Fellows C.E., Chelin, J. Mol. Spectrosc. 2008, V. 251, P. 9–15, where resonance interactions between the (103) state and the (122) and (080) “dark” states were taken into account. More than 3000 lines are presently assigned with rotational quantum numbers N and Ka up to 59 and 13, respectively, while 1147 transitions with maximum N and Ka values of 47 and 8, respectively, were previously identified by FTS. The measured line positions are reproduced with an (obs.-calc.) rms of 0.0023 cm−1 by variation of 41 EH parameters. About 80 transitions reaching the (080) highly excited bending upper state and borrowing their intensity from the resonance coupling with the (103)–(000) band were assigned for the first time. The main parameter in the transition moment series of the ν1 + 3ν3 band is determined from the fitting of the measured intensities.

Olga V. Naumenko

Papers

First detection and analysis of the 3 ν 1 + ν 2 + ν 3 band of NO 2 by CRDS near 6156 cm −1

Simulation of the vibrational-rotational energy levels of D218O, HD18O, D217O, and HD17O molecules by the effective Hamiltonian approach

The ν1 + 3ν3 absorption band of nitrogen dioxide (14N16O2) by CRDS near 6000 cm−1

The inverse spectroscopic problem for polyatomic molecules

On some new aspects in the conventional theory of vibration-rotation states of molecules