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

Using the scanning imaging absorption spectrometer for atmospheric chartography (SCIAMACHY) pre-flight model satellite spectrometer, gas-phase absorption spectra of the most important atmospheric trace gases (O3, NO2, SO2, O2, OClO, H2CO, H2O, CO, CO2, CH4, and N2O) have been measured in the 230–2380 nm range at medium spectral resolution and at several temperatures between 203 and 293 K. The spectra show high signal-to-noise ratio (between 200 up to a few thousands), high baseline stability (better than 10−2) and an accurate wavelength calibration (better than 0.01 nm) and were scaled to absolute absorption cross-sections using previously published data. The results are important as reference data for atmospheric remote-sensing and physical chemistry. Amongst other results, the first measurements of the Wulf bands of O3 up to their origin above 1000 nm were made at five different temperatures between 203 and 293 K, the first UV-Vis absorption cross-sections of NO2 in gas-phase equilibrium at 203 K were recorded, and the ultraviolet absorption cross-sections of SO2 were measured at five different temperatures between 203 and 296 K. In addition, the molecular absorption spectra were used to improve the wavelength calibration of the SCIAMACHY spectrometer and to characterize the instrumental line shape (ILS) and straylight properties of the instrument. It is demonstrated that laboratory measurements of molecular trace gas absorption spectra prior to launch are important for satellite instrument characterization and to validate and improve the spectroscopic database.

Measurements of molecular absorption spectra with the SCIAMACHY pre-flight model: instrument characterization and reference data for atmospheric remote-sensing in the 230–2380 nm region

Ozonolysis is a major tropospheric removal mechanism for unsaturated hydrocarbons and proceeds via "Criegee intermediates"--carbonyl oxides--that play a key role in tropospheric oxidation models. However, until recently no gas-phase Criegee intermediate had been observed, and indirect determinations of their reaction kinetics gave derived rate coefficients spanning orders of magnitude. Here, we report direct photoionization mass spectrometric detection of formaldehyde oxide (CH(2)OO) as a product of the reaction of CH(2)I with O(2). This reaction enabled direct laboratory determinations of CH(2)OO kinetics. Upper limits were extracted for reaction rate coefficients with NO and H(2)O. The CH(2)OO reactions with SO(2) and NO(2) proved unexpectedly rapid and imply a substantially greater role of carbonyl oxides in models of tropospheric sulfate and nitrate chemistry than previously assumed.

http://science.sciencemag.org/content/sci/335/6065/204.full.pdf

Direct Kinetic Measurements of Criegee Intermediate (CH2OO) Formed by Reaction of CH2I with O2

. libRadtran is a widely used software package for radiative transfer calculations. It allows one to compute (polarized) radiances, irradiance, and actinic fluxes in the solar and thermal spectral regions. libRadtran has been used for various applications, including remote sensing of clouds, aerosols and trace gases in the Earth's atmosphere, climate studies, e.g., for the calculation of radiative forcing due to different atmospheric components, for UV forecasting, the calculation of photolysis frequencies, and for remote sensing of other planets in our solar system. The package has been described in Mayer and Kylling (2005). Since then several new features have been included, for example polarization, Raman scattering, a new molecular gas absorption parameterization, and several new parameterizations of cloud and aerosol optical properties. Furthermore, a graphical user interface is now available, which greatly simplifies the usage of the model, especially for new users. This paper gives an overview of libRadtran version 2.0.1 with a focus on new features. Applications including these new features are provided as examples of use. A complete description of libRadtran and all its input options is given in the user manual included in the libRadtran software package, which is freely available at http://www.libradtran.org .

/pdf/the-libradtran-software-package-for-radiative-transfer-5fzcfcovgc.pdf

The libRadtran software package for radiative transfer calculations (version 2.0.1)

Satellite remote sensing of surface air quality

Absolute absorption cross sections of O3 were measured in the 230–850 nm (11765–43478 cm−1) region at five different temperatures (203–293 K) using a Fourier-transform spectrometer, at a spectral resolution of 5.0 cm−1 (corresponding to about 0.027 nm at 230 nm and to about 0.36 nm at 850 nm). The spectral accuracy of the data is better than 0.1 cm−1 — about 0.5 pm at 230 nm and about 7.2 pm at 850 nm — validated by recording of I2 absorption spectra in the visible using the same experimental set-up. O3 absorption spectra at different concentrations were recorded at five different sample temperatures in the range 203–293 K, and at each temperature at two total pressures (100 and 1000 mbar) using O2/N2 mixtures as buffer gas. Within the limits of experimental uncertainties, no influence of total pressure on the O3 spectrum was observed in the entire spectral region, as expected from the short lifetimes of the upper electronic states of O3. The temperature dependence of the O3 absorption cross sections is particularly strong in the Huggins bands between 310 and 380 nm, as observed in previous studies. An empirical formula is used to model the temperature dependence of the O3 absorption cross sections between 236 and 362 nm, a spectral region that is particularly important for atmospheric remote-sensing and for photochemical modelling.

/pdf/the-temperature-dependence-203-293-k-of-the-absorption-cross-2w6r9jp3ge.pdf

K Bogumil

Papers

Measurements of molecular absorption spectra with the SCIAMACHY pre-flight model: instrument characterization and reference data for atmospheric remote-sensing in the 230–2380 nm region

The temperature dependence (203-293 K) of the absorption cross sections of O3 in the 230-850 nm region measured by Fourier-transform spectroscopy

Vibrational progressions in the visible and near-ultraviolet absorption spectrum of ozone