HITRAN

Last updated
HITRAN logo, representing archiving of molecular transitions. HITRAN Logo.jpg
HITRAN logo, representing archiving of molecular transitions.

HITRAN (an acronym for High Resolution Transmission) molecular spectroscopic database is a compilation of spectroscopic parameters used to simulate and analyze the transmission and emission of light in gaseous media, with an emphasis on planetary atmospheres. The knowledge of spectroscopic parameters for transitions between energy levels in molecules (and atoms) is essential for interpreting and modeling the interaction of radiation (light) within different media.

Contents

For half a century, HITRAN has been considered to be an international standard which provides the user a recommended value of parameters for millions of transitions for different molecules. HITRAN includes both experimental and theoretical data which are gathered from a worldwide network of contributors as well as from articles, books, proceedings, databases, theses, reports, presentations, unpublished data, papers in-preparation and private communications. A major effort is then dedicated to evaluating and processing the spectroscopic data. A single transition in HITRAN has many parameters, including a default 160-byte fixed-width format used since HITRAN2004. [1] Wherever possible, the retrieved data are validated against accurate laboratory data. [2]

The original version of HITRAN was compiled by the US Air Force Cambridge Research Laboratories (1960s) in order to enable surveillance of military aircraft detected through the terrestrial atmosphere. [2] One of the early applications of HITRAN was a program called Atmospheric Radiation Measurement (ARM) for the US Department of Energy. [2] In this program spectral atmospheric measurements were made around the globe in order to better understand the balance between the radiant energy that reaches Earth from the sun and the energy that flows from Earth back out to space. [2] The US Department of Transportation also utilized HITRAN in its early days for monitoring the gas emissions (NO, SO2, NO2) of super-sonic transports flying at high altitude. [2] HITRAN was first made publicly available in 1973 [3] and today there are a multitude of ongoing and future NASA satellite missions which incorporate HITRAN. [2] One of the NASA missions currently utilizing HITRAN is the Orbiting Carbon Observatory (OCO) which measures the sources and sinks of CO2 in the global atmosphere. [2] HITRAN is a free resource and is currently maintained and developed at the Center for Astrophysics | Harvard & Smithsonian, Cambridge MA, USA (CFA/HITRAN).

This image represents light being gathered via a prism onto an archival medium, in this case the "rosetta" stone (an abstraction of HITRAN) with an imprint of spectra, parameters etc. HITRAN Rosetta Stone.jpg
This image represents light being gathered via a prism onto an archival medium, in this case the "rosetta" stone (an abstraction of HITRAN) with an imprint of spectra, parameters etc.

HITRAN is the worldwide standard for calculating or simulating atmospheric molecular transmission and radiance from the microwave through ultraviolet region of the spectrum. [4] The HITRAN database is officially released on a quadrennial basis, with updates posted in the intervening years on HITRANonline. There is a new journal article published in conjunction with the most recent release of the HITRAN database, and users are strongly encouraged to use the most recent edition. [5] Throughout HITRAN's history, there have been around 50,000 unique users of the database and in recent years there are over 24,000 users registered on HITRANonline. There are YouTube tutorials on the HITRANonline webpage to answer frequently asked questions by users. [2]

Calculated transmission spectra through four sample cells containing one atmosphere of each molecule at 296 K with the corresponding path length. Spectra have been calculated using the HITRAN2016 database and HAPI Python libraries. Credit: HITRAN Team Transmission Spectra Gif.gif
Calculated transmission spectra through four sample cells containing one atmosphere of each molecule at 296 K with the corresponding path length. Spectra have been calculated using the HITRAN2016 database and HAPI Python libraries. Credit: HITRAN Team
Data Available from HITRAN
Line-by-Line Transitions
Absorption Cross Sections
Collision Induced Absorption
Aerosol Refractive Indices
HITEMP
Supplemental data for radiative-transfer calculations [4]

Line-by-Line

The current version, HITRAN2020, contains 55 molecules in the line-by-line portion of HITRAN along with some of their most significant isotopologues (144 isotopologues in total). [5] These data are archived as a multitude of high-resolution line transitions, each containing many spectral parameters required for high-resolution simulations.

This image depicts the number of line-by-line transitions within HITRAN per year. AFGL values are atmospheric absorption line parameters. AFGL is an acronym for Air Force Geophysical Laboratory Catalog, which was the predecessor of HITRAN. Credit: HITRAN Team History of Transitions Figure.png
This image depicts the number of line-by-line transitions within HITRAN per year. AFGL values are atmospheric absorption line parameters. AFGL is an acronym for Air Force Geophysical Laboratory Catalog, which was the predecessor of HITRAN. Credit: HITRAN Team

Absorption Cross-Sections

In addition to the traditional line-by-line spectroscopic absorption parameters, the HITRAN database contains information on absorption cross-sections where the line-by-line parameters are absent or incomplete. Typically HITRAN includes absorption cross-sections for heavy polyatomic molecules (with low-lying vibrational modes) which are difficult for detailed analysis due to the high density of the spectral bands/lines, broadening effects, isomerization, and overall modeling complexity. [6] There are 327 molecular species in the current edition of the database provided as cross-section files. The cross-section files are provided in the HITRAN format described on the official HITRAN website (http://hitran.org/docs/cross-sections-definitions/).

Collision-Induced Absorption

The HITRAN compilation also provides collision-induced absorption (CIA) [7] that was first introduced into HITRAN in the 2012 edition. [8] CIA refers to absorption by transient electric dipoles induced by the interaction between colliding molecules. Instructions for accessing the CIA data files can be found on HITRAN/CIA.

Aerosol Refractive Indices

HITRAN2020 also has an aerosols refractive indices section, with data in the visible, infrared, and millimeter spectral ranges of many types of cloud and aerosol particles. Knowledge of the refractive indices of the aerosols and cloud particles and their size distributions is necessary in order to specify their optical properties. [9]

HITEMP

HITEMP is the molecular spectroscopic database analogous to HITRAN for high-temperature modeling of the spectra of molecules in the gas phase. [10] HITEMP encompasses many more bands and transitions than HITRAN for eight absorbers: H2O, CO2, N2O, CO, CH4, NO, NO2 and OH. [10] [11] [12] Due to the extremely large number of transitions required for high-temperature simulations, it was necessary to provide the HITEMP data as separate files to that of HITRAN. The HITEMP line lists retain the same 160-character format that was used for earlier editions of HITRAN. [10] [1] There are numerous applications for HITEMP data, some examples include the thermometry of high-temperature environments, [13] analysis of combustion processes, [14] and modeling spectra of atmospheres in the Solar System, [15] exoplanets, [16] brown dwarfs, [17] and stars. [18]

HAPI

A Python library HAPI (HITRAN Application Programming Interface) has been developed which serves as a tool for absorption and transmission calculations as well as comparisons of spectroscopic data sets. HAPI extends the functionality of the main site, in particular, for the calculation of spectra using several types of line shape calculations, including the flexible HT (Hartmann-Tran) profile. This HT line shape can also be reduced to a number of conventional line profiles such as Gaussian (Doppler), Lorentzian, Voigt, Rautian, Speed-Dependent Voigt and Speed-Dependent Rautian. In addition to accounting for pressure, temperature and optical path length, the user can include a number of instrumental functions to simulate experimental spectra. HAPI is able to account for broadening of lines due to mixtures of gases as well as make use of all broadening parameters supplied by HITRAN. This includes the traditional broadeners (air, self) as well as additional parameters for CO2, H2O, H2 and He broadening. [19] The following spectral functions can be calculated in the current version #1 of HAPI: [20]

HAPIEST (an acronym for HITRAN Application Programming Interface and Efficient Spectroscopic Tools) is a graphical user interface allowing users to access some of the functionality provided by HAPI without any knowledge of Python programming, including downloading data from HITRAN, and plotting of spectra and cross-sections. The source code for HAPIEST is available on GitHub (HAPIEST), along with binary distributions for Mac and PC.

See also

Related Research Articles

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<span class="mw-page-title-main">Morse/Long-range potential</span> Model of the potential energy of a diatomic molecule

The Morse/Long-range potential (MLR potential) is an interatomic interaction model for the potential energy of a diatomic molecule. Due to the simplicity of the regular Morse potential (it only has three adjustable parameters), it is very limited in its applicability in modern spectroscopy. The MLR potential is a modern version of the Morse potential which has the correct theoretical long-range form of the potential naturally built into it. It has been an important tool for spectroscopists to represent experimental data, verify measurements, and make predictions. It is useful for its extrapolation capability when data for certain regions of the potential are missing, its ability to predict energies with accuracy often better than the most sophisticated ab initio techniques, and its ability to determine precise empirical values for physical parameters such as the dissociation energy, equilibrium bond length, and long-range constants. Cases of particular note include:

  1. the c-state of dilithium (Li2): where the MLR potential was successfully able to bridge a gap of more than 5000 cm−1 in experimental data. Two years later it was found that the MLR potential was able to successfully predict the energies in the middle of this gap, correctly within about 1 cm−1. The accuracy of these predictions was much better than the most sophisticated ab initio techniques at the time.
  2. the A-state of Li2: where Le Roy et al. constructed an MLR potential which determined the C3 value for atomic lithium to a higher-precision than any previously measured atomic oscillator strength, by an order of magnitude. This lithium oscillator strength is related to the radiative lifetime of atomic lithium and is used as a benchmark for atomic clocks and measurements of fundamental constants.
  3. the a-state of KLi: where the MLR was used to build an analytic global potential successfully despite there only being a small amount of levels observed near the top of the potential.

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References

  1. 1 2 Rothman, Laurence S.; Jacquemart, D.; Barbe, A.; Chris Benner, D.; Birk, M.; Brown, L.R.; Carleer, M.R.; Chackerian, C.; Chance, K.; Coudert, L.H.; Dana, V.; Devi, V.M.; Flaud, J.-M.; Gamache, R.R.; Goldman, A.; Hartmann, J.-M.; Jucks, K.W.; Maki, A.G.; Mandin, J.-Y.; Massie, S.T.; Orphal, J.; Perrin, A.; Rinsland, C.P.; Smith, M.A.H.; Tennyson, J.; Tolchenov, R.N.; Toth, R.A.; Vander Auwera, J.; Varanasi, P.; Wagner, G. (2005). "The HITRAN 2004 molecular spectroscopic database". Journal of Quantitative Spectroscopy and Radiative Transfer. 96 (2): 139–204. Bibcode:2005JQSRT..96..139R. doi:10.1016/j.jqsrt.2004.10.008.
  2. 1 2 3 4 5 6 7 8 Rothman, Laurence S. (2021). "History of the HITRAN Database". Nature Reviews Physics. 3 (5): 302–304. Bibcode:2021NatRP...3..302R. doi:10.1038/s42254-021-00309-2. S2CID   233527113.
  3. ↑ McClatchey R. A., Benedict W. S., Clough S. A., et al, "AFCRL Atmospheric Absorption Line Parameters Compilation", AFCRL-TR-73-0096, Environmental Research Papers, No. 434, Optical Physics Laboratory, Air Force Cambridge Research Laboratories (1973).
  4. 1 2 "HITRANonline data: Supplemental".
  5. 1 2 Gordon, I.E.; Rothman, L.S.; Hargreaves, R.J.; Hashemi, R.; Karlovets, E.V.; Skinner, F.M.; Conway, E.K.; Hill, C.; Kochanov, R.V.; Tan, Y.; Wcisło, P.; Finenko, A.A.; Nelson, K.; Bernath, P.F.; Birk, M.; Boudon, V.; Campargue, A.; Chance, K.V.; Coustenis, A.; Drouin, B.J.; Flaud, J.-M.; Gamache, R.R.; Hodges, J.T.; Jacquemart, D.; Mlawer, E.J.; Nikitin, A.V.; Perevalov, V.I.; Rotger, M.; Tennyson, J.; Toon, G.C.; Tran, H.; Tyuterev, V.G.; Adkins, E.M.; Baker, A.; Barbe, A.; Canè, E.; Császár, A.G.; Dudaryonok, A.; Egorov, O.; et al. (2022). "The HITRAN2020 molecular spectroscopic database". Journal of Quantitative Spectroscopy and Radiative Transfer. 277: 107949. Bibcode:2022JQSRT.27707949G. doi: 10.1016/j.jqsrt.2021.107949 . hdl: 11585/839395 .
  6. ↑ 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.; et al. (2017). "The HITRAN2016 molecular spectroscopic database". Journal of Quantitative Spectroscopy and Radiative Transfer. 203: 3–69. Bibcode:2017JQSRT.203....3G. doi: 10.1016/j.jqsrt.2017.06.038 .
  7. ↑ Karman, Tijs; Gordon, Iouli E.; Van Der Avoird, Ad; Baranov, Yury I.; Boulet, Christian; Drouin, Brian J.; Groenenboom, Gerrit C.; Gustafsson, Magnus; Hartmann, Jean-Michel; Kurucz, Robert L.; Rothman, Laurence S.; Sun, Kang; Sung, Keeyoon; Thalman, Ryan; Tran, Ha; Wishnow, Edward H.; Wordsworth, Robin; Vigasin, Andrey A.; Volkamer, Rainer; Van Der Zande, Wim J. (2019). "Update of the HITRAN collision-induced absorption section". Icarus. 328: 160–175. Bibcode:2019Icar..328..160K. doi:10.1016/J.ICARUS.2019.02.034. hdl: 2066/204360 . S2CID   111387566.
  8. ↑ Richard, C.; Gordon, I.E.; Rothman, L.S.; Abel, M.; Frommhold, L.; Gustafsson, M.; Hartmann, J.-M.; Hermans, C.; Lafferty, W.J.; Orton, G.S.; Smith, K.M.; Tran, H. (2012). "New section of the HITRAN database: Collision-induced absorption (CIA)". Journal of Quantitative Spectroscopy and Radiative Transfer. 113 (11): 1276–1285. Bibcode:2012JQSRT.113.1276R. doi:10.1016/j.jqsrt.2011.11.004.
  9. ↑ Rothman, L.S.; Gordon, I.E.; Babikov, Y.; Barbe, A.; Chris Benner, D.; Bernath, P.F.; Birk, M.; Bizzocchi, L.; Boudon, V.; Brown, L.R.; Campargue, A.; Chance, K.; Cohen, E.A.; Coudert, L.H.; Devi, V.M.; Drouin, B.J.; Fayt, A.; Flaud, J.-M.; Gamache, R.R.; Harrison, J.J.; Hartmann, J.-M.; Hill, C.; Hodges, J.T.; Jacquemart, D.; Jolly, A.; Lamouroux, J.; Le Roy, R.J.; Li, G.; Long, D.A.; et al. (2013). "The HITRAN2012 molecular spectroscopic database". Journal of Quantitative Spectroscopy and Radiative Transfer. 130: 4–50. Bibcode:2013JQSRT.130....4R. doi:10.1016/j.jqsrt.2013.07.002.
  10. 1 2 3 Rothman, L.S.; Gordon, I.E.; Barber, R.J.; Dothe, H.; Gamache, R.R.; Goldman, A.; Perevalov, V.I.; Tashkun, S.A.; Tennyson, J. (2010). "HITEMP, the high-temperature molecular spectroscopic database". Journal of Quantitative Spectroscopy and Radiative Transfer. 111 (15): 2139–2150. Bibcode:2010JQSRT.111.2139R. doi:10.1016/j.jqsrt.2010.05.001.
  11. ↑ Hargreaves, Robert J.; Gordon, Iouli E.; Rey, Michael; Nikitin, Andrei V.; Tyuterev, Vladimir G.; Kochanov, Roman V.; Rothman, Laurence S. (2020). "An Accurate, Extensive, and Practical Line List of Methane for the HITEMP Database". The Astrophysical Journal Supplement Series. 247 (2): 55. arXiv: 2001.05037 . Bibcode:2020ApJS..247...55H. doi: 10.3847/1538-4365/ab7a1a . S2CID   210718603.
  12. ↑ Hargreaves, Robert J.; Gordon, Iouli E.; Rothman, Laurence S.; Tashkun, Sergey A.; Perevalov, Valery I.; Lukashevskaya, Anastasiya A.; Yurchenko, Sergey N.; Tennyson, Jonathan; Müller, Holger S.P. (2019). "Spectroscopic line parameters of NO, NO2, and N2O for the HITEMP database". Journal of Quantitative Spectroscopy and Radiative Transfer. 232: 35–53. arXiv: 1904.02636 . Bibcode:2019JQSRT.232...35H. doi:10.1016/j.jqsrt.2019.04.040. S2CID   102353423.
  13. ↑ Pinkowski, Nicolas H.; Biswas, Pujan; Shao, Jiankun; Strand, Christopher L.; Hanson, Ronald K. (2021). "Thermometry and speciation for high-temperature and -pressure methane pyrolysis using shock tubes and dual-comb spectroscopy". Measurement Science and Technology. 32 (12): 125502. Bibcode:2021MeScT..32l5502P. doi:10.1088/1361-6501/ac22ef. S2CID   238246785.
  14. ↑ Spearrin, R. M.; Goldenstein, C. S.; Jeffries, J. B.; Hanson, R. K. (2013). "Fiber-coupled 2.7 µm laser absorption sensor for CO2 in harsh combustion environments". Measurement Science and Technology. 24 (5): 055107. Bibcode:2013MeScT..24e5107S. doi:10.1088/0957-0233/24/5/055107. S2CID   99625680.
  15. ↑ Haus, R.; Kappel, D.; Arnold, G. (2013). "Self-consistent retrieval of temperature profiles and cloud structure in the northern hemisphere of Venus using VIRTIS/VEX and PMV/VENERA-15 radiation measurements". Planetary and Space Science. 89: 77–101. Bibcode:2013P&SS...89...77H. doi:10.1016/j.pss.2013.09.020.
  16. ↑ Giacobbe, Paolo; Brogi, Matteo; Gandhi, Siddharth; Cubillos, Patricio E.; Bonomo, Aldo S.; Sozzetti, Alessandro; Fossati, Luca; Guilluy, Gloria; Carleo, Ilaria; Rainer, Monica; Harutyunyan, Avet; Borsa, Francesco; Pino, Lorenzo; Nascimbeni, Valerio; Benatti, Serena; Biazzo, Katia; Bignamini, Andrea; Chubb, Katy L.; Claudi, Riccardo; Cosentino, Rosario; Covino, Elvira; Damasso, Mario; Desidera, Silvano; Fiorenzano, Aldo F.~M.; Ghedina, Adriano; Lanza, Antonino F.; Leto, Giuseppe; Maggio, Antonio; Malavolta, Luca; et al. (2021). "Five carbon- and nitrogen-bearing species in a hot giant planet's atmosphere". Nature. 592 (7853): 205–208. arXiv: 2104.03352 . Bibcode:2021Natur.592..205G. doi:10.1038/s41586-021-03381-x. PMID   33828321. S2CID   233181895.
  17. ↑ Bailey, Jeremy; Kedziora-Chudczer, Lucyna (2012). "Modelling the spectra of planets, brown dwarfs and stars using VSTAR". Monthly Notices of the Royal Astronomical Society. 419 (3): 1913–1929. arXiv: 1109.3748 . Bibcode:2012MNRAS.419.1913B. doi:10.1111/j.1365-2966.2011.19845.x. S2CID   118601237.
  18. ↑ Pavlenko, Yakiv V.; Yurchenko, Sergei N.; Tennyson, Jonathan (2020). "Analysis of the first overtone bands of isotopologues of CO and SiO in stellar spectra". Astronomy & Astrophysics. 633: A52. arXiv: 1911.12326 . Bibcode:2020A&A...633A..52P. doi:10.1051/0004-6361/201936811. S2CID   208310051.
  19. ↑ Wilzewski, Jonas S.; Gordon, Iouli E.; Kochanov, Roman V.; Hill, Christian; Rothman, Laurence S. (2016). "H2, He, and CO2 line-broadening coefficients, pressure shifts and temperature-dependence exponents for the HITRAN database. Part 1: SO2, NH3, HF, HCL, OCS and C2H2". Journal of Quantitative Spectroscopy and Radiative Transfer. 168: 193–206. Bibcode:2016JQSRT.168..193W. doi:10.1016/j.jqsrt.2015.09.003.
  20. 1 2 Kochanov, R.V.; Gordon, I.E.; Rothman, L.S.; Wcisło, P.; Hill, C.; Wilzewski, J.S. (2016). "HITRAN Application Programming Interface (HAPI): A comprehensive approach to working with spectroscopic data". Journal of Quantitative Spectroscopy and Radiative Transfer. 177: 15–30. Bibcode:2016JQSRT.177...15K. doi:10.1016/j.jqsrt.2016.03.005.

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