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Title: The HITRAN2016 Molecular Spectroscopic Database

Abstract

This article 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 fundamentalmore » parameters per transition, sophisticated line-shape formalisms, easy user-defined output formats, and very convenient searching, filtering, and plotting of data. Finally, a powerful application programming interface making use of structured query language (SQL) features for higher-level applications of HITRAN is also provided.« less

Authors:
 [1];  [1];  [2];  [3];  [1];  [4];  [5];  [6];  [7];  [1];  [8];  [9];  [10];  [11];  [12];  [13];  [14];  [15];  [16];  [17] more »;  [18];  [14];  [19];  [19];  [20];  [21];  [22];  [23];  [14];  [9];  [24];  [25];  [9];  [26];  [5];  [13];  [27];  [13];  [28];  [29];  [13];  [13];  [30];  [19];  [19];  [24];  [8];  [13];  [13];  [31];  [5];  [32];  [33];  [8];  [17] « less
  1. Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States). Atomic and Molecular Physics Division
  2. Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States). Atomic and Molecular Physics Division; Univ. College London, Bloomsbury (United Kingdom). Dept. of Physics and Astronomy
  3. Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States). Atomic and Molecular Physics Division; Tomsk State Univ., Tomsk (Russia). Lab. of Quantum Mechanics of Molecules and Radiative Processes
  4. Old Dominion Univ., Norfolk, VA (United States). Dept. of Chemistry & Biochemistry
  5. German Aerospace Center (DLR), Wessling (Germany). Inst. for Remote Sensing Technology
  6. Univ. of Burgundy, Dijon (France). Lab. Interdisciplinaire Carnot de Bourgogne (ICB)
  7. Univ. of Grenoble (France)
  8. California Inst. of Technology (CalTech), Pasadena, CA (United States). Jet Propulsion Lab.
  9. Univ. Paris-Est (UPE). Lab. Interuniversitaire des Systemes Atmospheriques
  10. Univ. of Massachusetts, Lowell, MA (United States). Dept. of Environmental, Earth & Atmospheric Sciences
  11. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
  12. Univ. Pierre et Marie Curie, Paris (France)
  13. Inst. of Atmospheric Optics, Tomsk (Russia). Lab. of Theoretical Spectroscopy
  14. Ecole Polytechnique and Univ. of Paris-Saclay, Palaiseau (France). Lab. de Meteorologie Dynamique - Inst. Pierre Simon Laplace
  15. Univ. of Reading, Reading (United Kingdom). Dept. of Meteorology
  16. NASA Langley Research Center, Hampton, VA (United States)
  17. Univ. College London, Bloomsbury (United Kingdom). Dept. of Physics and Astronomy
  18. California Inst. of Technology (CalTech), La Canada Flintridge, CA (United States). Jet Propulsion Lab.
  19. Univ. de Reims (France)
  20. MTA-ELTE Complex Chemical Systems Research Group, Budapest (Hungary); Eotvos Lorand Univ., Budapest (Hungary). Inst. of Chemistry
  21. College of William and Mary, Williamsburg, VA (United States). Dept. of Physics
  22. MTA-ELTE Complex Chemical Systems Research Group, Budapest (Hungary)
  23. Univ. of Leicester (United Kingdom). Dept. of Physics and Astronomy; Univ. of Leicester (United Kingdom). National Centre for Earth Observation; Univ. of Leicester (United Kingdom). Leicester Inst. for Space and Earth Observation
  24. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  25. Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States). Atomic and Molecular Physics Division; Radboud Univ., Nijmegen (Netherlands). Inst. for Molecules and Materials
  26. Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States). Atomic and Molecular Physics Division; Russian Academy of Sciences (RAS), Nizhny Novgorod (Russian Federation). Inst. of Applied Physic
  27. Univ. of Colorado, Boulder, CO (United States). Lab. for Atmospheric and Space Physics
  28. Univ. of Calgary, AB (Canada). Dept. of Physics and Astronomy
  29. Univ. of Cologne (Germany). I. Physikalisches Inst.
  30. Univ. College London, Bloomsbury (United Kingdom). Dept. of Physics and Astronomy; Russian Academy of Sciences (RAS), Nizhny Novgorod (Russian Federation). Inst. of Applied Physic
  31. Univ. Libre de Bruxelles, Brussels (Belgium). Dept. of Quantum and Photophysical Chemistry
  32. Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States); German Aerospace Center (DLR), Wessling (Germany). Inst. for Remote Sensing Technology
  33. Nicolaus Copernicus Univ., Torun (Poland). Inst. of Physics
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE; National Aeronautic and Space Administration (NASA)
OSTI Identifier:
1368409
Report Number(s):
PNNL-SA-124224
Journal ID: ISSN 0022-4073; PII: S0022407317301073
Grant/Contract Number:
AC05-76RL01830; NNX14AI55G; NNX13AI59G; NNX16AG51G
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Quantitative Spectroscopy and Radiative Transfer
Additional Journal Information:
Journal Volume: 203; Journal ID: ISSN 0022-4073
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; HITRAN; Spectroscopic database; Molecular spectroscopy; Molecular absorption; Spectroscopic line parameters; Absorption cross-sections; Collision-induced Absorption; Aerosols

Citation Formats

Gordon, I. E., Rothman, L. S., Hill, C., Kochanov, R. V., Tan, Y., Bernath, P. F., Birk, M., Boudon, V., Campargue, A., Chance, K. V., Drouin, B. J., Flaud, J. -M., Gamache, R. R., Hodges, J. T., Jacquemart, D., Perevalov, V. I., Perrin, A., Shine, K. P., Smith, M. -A. H., Tennyson, J., Toon, G. C., Tran, H., Tyuterev, V. G., Barbe, A., Császár, A. G., Devi, V. M., Furtenbacher, T., Harrison, J. J., Hartmann, J. -M., Jolly, A., Johnson, T. J., Karman, T., Kleiner, I., Kyuberis, A. A., Loos, J., Lyulin, O. M., Massie, S. T., Mikhailenko, S. N., Moazzen-Ahmadi, N., Müller, H. S. P., Naumenko, O. V., Nikitin, A. V., Polyansky, O. L., Rey, M., Rotger, M., Sharpe, S. W., Sung, K., Starikova, E., Tashkun, S. A., Auwera, J. Vander, Wagner, G., Wilzewski, J., Wcisło, P., Yu, S., and Zak, E. J. The HITRAN2016 Molecular Spectroscopic Database. United States: N. p., 2017. Web. doi:10.1016/J.JQSRT.2017.06.038.
Gordon, I. E., Rothman, L. S., Hill, C., Kochanov, R. V., Tan, Y., Bernath, P. F., Birk, M., Boudon, V., Campargue, A., Chance, K. V., Drouin, B. J., Flaud, J. -M., Gamache, R. R., Hodges, J. T., Jacquemart, D., Perevalov, V. I., Perrin, A., Shine, K. P., Smith, M. -A. H., Tennyson, J., Toon, G. C., Tran, H., Tyuterev, V. G., Barbe, A., Császár, A. G., Devi, V. M., Furtenbacher, T., Harrison, J. J., Hartmann, J. -M., Jolly, A., Johnson, T. J., Karman, T., Kleiner, I., Kyuberis, A. A., Loos, J., Lyulin, O. M., Massie, S. T., Mikhailenko, S. N., Moazzen-Ahmadi, N., Müller, H. S. P., Naumenko, O. V., Nikitin, A. V., Polyansky, O. L., Rey, M., Rotger, M., Sharpe, S. W., Sung, K., Starikova, E., Tashkun, S. A., Auwera, J. Vander, Wagner, G., Wilzewski, J., Wcisło, P., Yu, S., & Zak, E. J. The HITRAN2016 Molecular Spectroscopic Database. United States. doi:10.1016/J.JQSRT.2017.06.038.
Gordon, I. E., Rothman, L. S., Hill, C., Kochanov, R. V., Tan, Y., Bernath, P. F., Birk, M., Boudon, V., Campargue, A., Chance, K. V., Drouin, B. J., Flaud, J. -M., Gamache, R. R., Hodges, J. T., Jacquemart, D., Perevalov, V. I., Perrin, A., Shine, K. P., Smith, M. -A. H., Tennyson, J., Toon, G. C., Tran, H., Tyuterev, V. G., Barbe, A., Császár, A. G., Devi, V. M., Furtenbacher, T., Harrison, J. J., Hartmann, J. -M., Jolly, A., Johnson, T. J., Karman, T., Kleiner, I., Kyuberis, A. A., Loos, J., Lyulin, O. M., Massie, S. T., Mikhailenko, S. N., Moazzen-Ahmadi, N., Müller, H. S. P., Naumenko, O. V., Nikitin, A. V., Polyansky, O. L., Rey, M., Rotger, M., Sharpe, S. W., Sung, K., Starikova, E., Tashkun, S. A., Auwera, J. Vander, Wagner, G., Wilzewski, J., Wcisło, P., Yu, S., and Zak, E. J. Wed . "The HITRAN2016 Molecular Spectroscopic Database". United States. doi:10.1016/J.JQSRT.2017.06.038. https://www.osti.gov/servlets/purl/1368409.
@article{osti_1368409,
title = {The HITRAN2016 Molecular Spectroscopic Database},
author = {Gordon, I. E. and Rothman, L. S. and Hill, C. and Kochanov, R. V. and Tan, Y. and Bernath, P. F. and Birk, M. and Boudon, V. and Campargue, A. and Chance, K. V. and Drouin, B. J. and Flaud, J. -M. and Gamache, R. R. and Hodges, J. T. and Jacquemart, D. and Perevalov, V. I. and Perrin, A. and Shine, K. P. and Smith, M. -A. H. and Tennyson, J. and Toon, G. C. and Tran, H. and Tyuterev, V. G. and Barbe, A. and Császár, A. G. and Devi, V. M. and Furtenbacher, T. and Harrison, J. J. and Hartmann, J. -M. and Jolly, A. and Johnson, T. J. and Karman, T. and Kleiner, I. and Kyuberis, A. A. and Loos, J. and Lyulin, O. M. and Massie, S. T. and Mikhailenko, S. N. and Moazzen-Ahmadi, N. and Müller, H. S. P. and Naumenko, O. V. and Nikitin, A. V. and Polyansky, O. L. and Rey, M. and Rotger, M. and Sharpe, S. W. and Sung, K. and Starikova, E. and Tashkun, S. A. and Auwera, J. Vander and Wagner, G. and Wilzewski, J. and Wcisło, P. and Yu, S. and Zak, E. J.},
abstractNote = {This article 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. Finally, a powerful application programming interface making use of structured query language (SQL) features for higher-level applications of HITRAN is also provided.},
doi = {10.1016/J.JQSRT.2017.06.038},
journal = {Journal of Quantitative Spectroscopy and Radiative Transfer},
number = ,
volume = 203,
place = {United States},
year = {Wed Jul 05 00:00:00 EDT 2017},
month = {Wed Jul 05 00:00:00 EDT 2017}
}

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  • 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 comprised 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, additionalmore » 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 200 additional significant molecules have been added to the database.« less
  • The National Institute of Standards and Technology (NIST) operates three data centers on atomic spectroscopy. These centers compile three principal quantities characterizing spectral lines: (1) Wavelengths and Energy Levels, (2) Atomic Transition Probabilities, and (3) Line Shape and Shift parameters. (AIP) {copyright} {ital 1996 American Institute of Physics.}
  • The astronomical emission features, formerly known as the unidentified infrared bands, are now commonly ascribed to polycyclic aromatic hydrocarbons (PAHs). The laboratory experiments and computational modeling done at the NASA Ames Research Center to create a collection of PAH IR spectra relevant to test and refine the PAH hypothesis have been assembled into a spectroscopic database. This database now contains over 800 PAH spectra spanning 2-2000 {mu}m (5000-5 cm{sup -1}). These data are now available on the World Wide Web at www.astrochem.org/pahdb. This paper presents an overview of the computational spectra in the database and the tools developed to analyzemore » and interpret astronomical spectra using the database. A description of the online and offline user tools available on the Web site is also presented.« less
  • A significantly updated version of the NASA Ames PAH IR Spectroscopic Database, the first major revision since its release in 2010, is presented. The current version, version 2.00, contains 700 computational and 75 experimental spectra compared, respectively, with 583 and 60 in the initial release. The spectra span the 2.5-4000 μm (4000-2.5 cm{sup -1}) range. New tools are available on the site that allow one to analyze spectra in the database and compare them with imported astronomical spectra as well as a suite of IDL object classes (a collection of programs utilizing IDL's object-oriented programming capabilities) that permit offline analysismore » called the AmesPAHdbIDLSuite. Most noteworthy among the additions are the extension of the computational spectroscopic database to include a number of significantly larger polycyclic aromatic hydrocarbons (PAHs), the ability to visualize the molecular atomic motions corresponding to each vibrational mode, and a new tool that allows one to perform a non-negative least-squares fit of an imported astronomical spectrum with PAH spectra in the computational database. Finally, a methodology is described in the Appendix, and implemented using the AmesPAHdbIDLSuite, that allows the user to enforce charge balance during the fitting procedure.« less
  • The Gaussian-2 (G2) collection of atoms and molecules has been studied with Hartree{endash}Fock and correlated levels of theory, ranging from second-order perturbation theory to coupled cluster theory with noniterative inclusion of triple excitations. By exploiting the systematic convergence properties of the correlation consistent family of basis sets, complete basis set limits were estimated for a large number of the G2 energetic properties. Deviations with respect to experimentally derived energy differences corresponding to rigid molecules were obtained for 15 basis set/method combinations, as well as the estimated complete basis set limit. The latter values are necessary for establishing the intrinsic errormore » for each method. In order to perform this analysis, the information generated in the present study was combined with the results of many previous benchmark studies in an electronic database, where it is available for use by other software tools. Such tools can assist users of electronic structure codes in making appropriate basis set and method choices that will increase the likelihood of achieving their accuracy goals without wasteful expenditures of computer resources. {copyright} {ital 1998 American Institute of Physics.}« less