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

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

Medium basis sets based upon contractions of Gaussian primitives are developed for the third-row elements Ga through Kr. The basis functions generalize the 6-31G and 6-31G* sets commonly used for atoms up to Ar. A reexamination of the 6-31G* basis set for K and Ca developed earlier leads to the inclusion of 3d orbitals into the valence space for these atoms. Now the 6-31G basis for the whole third-row K through Kr has six primitive Gaussians for 1s, 2s, 2p, 3s, and 3p orbitals, and a split-valence pair of three and one primitives for valence orbitals, which are 4s, 4p, and 3d. The nature of the polarization functions for third-row atoms is reexamined as well. The polarization functions for K, Ca, and Ga through Kr are single set of Cartesian d-type primitives. The polarization functions for transition metals are defined to be a single 7f set of uncontracted primitives. Comparison with experimental data shows good agreement with bond lengths and angles for representative vapor-phase metal complexes. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 976–984, 2001

6-31G* basis set for third-row atoms

This report documents the library of thermodynamic data used with the NASA Glenn computer program CEA (Chemical Equilibrium with Applications). This library, containing data for over 2000 solid, liquid, and gaseous chemical species for temperatures ranging from 200 to 20,000 K, is available for use with other computer codes as well. The data are expressed as least-squares coefficients to a seven-term functional form for C((sup o)(sub p)) (T) / R with integration constants for H (sup o) (T) / RT and S(sup o) (T) / R. The NASA Glenn computer program PAC (Properties and Coefficients) was used to calculate thermodynamic functions and to generate the least-squares coefficients. PAC input was taken from a variety of sources. A complete listing of the database is given along with a summary of thermodynamic properties at 0 and 298.15 K.

NASA Glenn Coefficients for Calculating Thermodynamic Properties of Individual Species

Anharmonic force fields from analytic second derivatives: Method and application to methyl bromide

There are four Debye equations for dilute solutions which can be used to determine the relaxation time of a polar solute molecule. This paper offers a critical examination of these equations, especially two representative formulas which are mutually independent. If the solute molecule has a non-rigid configuration and has two relaxation times, τ1 and τ2, for overall and internal rotations, respectively, average relaxation times will be obtained from these equations based on measurements at a single frequency. However, the analysis of this paper shows that under a certain condition (if a proper frequency for the measurement and a suitable equation for the calculation are employed) one may make a crude estimate regarding one of the two relaxation times. Further, the ratio of two relaxation times seems to afford a clue for investigating the mechanism of internal rotation. In addition, Cole-Cole dispersion and atomic polarization problems are also discussed.

Dielectric Relaxation and Molecular Structure. V. Application of the Single Frequency Method to Systems with two Debye Dispersions

The rotational spectra, molecular structure, dipole moment, and hyperfine constants of HOBr and DOBr

Pyrolysis of amines: Infrared spectrum of ethylideneimine

The infrared absorption intensities of the fundamental bands of CH3CCH, CD3CCH and CH3CCD were measured in the gas phase by the pressure broadening technique. Out of 32 possible sign combinations of (∂p/∂Qi) for each of a1 and e species, only one combination was selected for both species, utilizing the isotopic data, Coriolis information, and the CNDO calculation. Thus, the polar tensor and the effective charges were obtained, as well as the dipole moment derivatives with respect to primitive coordinates. Comparison of these parameter values with those of other molecules suggests that the methyl hydrogens in methyl acetylene resemble those in methyl halides rather than those in saturated hydrocarbons, while the acetylenic hydrogen seems to retain the property in acetylene molecule itself. On the other hand, the CNDO method was not found very successful in this molecule as in propane, cyclopropane, or benzene. In particular, its capability to predict intensity parameter values concerned with the acetylenic...

Infrared absorption intensities of methyl acetylene

Mesure des intensites IR de CH 3 CN et CD 3 CN par une methode d'elargissement sous pression. Analyse des donnees obtenues

Yoshinori Koga

Papers

Dielectric Relaxation and Molecular Structure. V. Application of the Single Frequency Method to Systems with two Debye Dispersions

The rotational spectra, molecular structure, dipole moment, and hyperfine constants of HOBr and DOBr

Pyrolysis of amines: Infrared spectrum of ethylideneimine

Infrared absorption intensities of methyl acetylene

Infrared intensities of acetonitrile