The HITRAN Molecular Database

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Presentation transcript:

The HITRAN Molecular Database Laurence S. Rothman Iouli E. Gordon Atomic & Molecular Physics Division Harvard-Smithsonian Center for Astrophysics ICAMDATA-8 1-4 October 2012

Proto-HITRAN 2

File Structure of HITRAN Compilation JavaHAWKS Software Installers and Documentation Level 1 Level 2 HITRAN (line-transition parameters) IR Cross-sections UV Aerosol Refractive Indices Line Coupling CO2 data Global Data Files, Tables, and References Molecule- by-molecule Line-by-line Cross-sections Level 3 Supplemental Supplemental Alternate 3

HITRAN Line-by-line Parameters Field size Definition Mol I2 Molecule number Iso I1 Isotopologue no.(1 = most abundant, 2 = second most abundant, …) νif F12.6 Transition wavenumber in vacuum [cm-1] Sif E10.3 Intensity [cm-1/(molecule∙cm-2) @ 296K] Aif E10.3 Einstein A-coefficient [s-1] γair F5.4 Air-broadened half-width (HWHM) [cm-1/atm @ 296K] γself F5.4 Self-broadened half-width (HWHM) [cm-1/atm @ 296K] E″ F10.4 Lower-state energy [cm-1] nair F4.2 Temperature-dependence coefficient of γair δair F8.6 Air pressure-induced shift [cm-1/atm @ 296K] v′, v″ 2A15 Upper and Lower “global” quanta q′, q″ 2A15 Upper and Lower “local” quanta ierr 6I1 Uncertainty indices for νif , Sif , γair , γself , nair , δair iref 6I2 Reference pointers for νif , Sif , γair , γself , nair , δair * A1 Flag for line-coupling algorithm g′, g″ 2F7.1 Upper and Lower statistical weights 160-character total 4

5

Updates to HITRAN2008 data (continued)

Kitt Peak National Solar Observatory (near Tucson Arizona)

Fourier Transform Spectrometer Absorption Cell

FTS near Tall Tower in Park Falls WI 447-m WLEF tower Total Column Carbon Observing Network (TCCON)

at Wisconsin tower site Comparison between HITRAN and Ground-based FTS observations for Oxygen B-band Experiment by G. Toon, at Wisconsin tower site

Comparison between New Analysis and Ground-based FTS observations for Oxygen B-band

Spectroscopic parameters of the v = 1 and 2 levels of the b1Σg+ state of 16O2 Parameter (cm-1) This work Albritton et al a Cheah et al b Phillips et al c Naus et al d T1 14526.9896(12) 14526.9909(17) 14525.65553(26) 14526.9976(12) B1 1.3729553(72) 1.372982(10) 1.3729659(22) 1.372951(18) D1 5.3960(93) ×10-6 5.418(10) ×10-6 5.4086(42) ×10-6 5.397(50) ×10-6 T2 15903.7479(27) 15903.7509(16) 15902.4251(32) 15903.748(3) B2 1.354630(23) 1.354609(11) 1.354644(38) 1.35463(2) D2 5.484(36) ×10-6 Number of lines used in this work per band MW: 85; Raman: 94; b1Σg+ (v=1)  a1Δg(v=0): 29; a1Δg  X 3Σg− : 199; b1Σg+ (v=1)  X 3Σg− (v=0): 72; b1Σg+ (v=2)  X 3Σg− (v=0): 49 a. Albritton DL, Harrop WJ, Schmeltekopf AL, Zare RN, J Mol Spectrosc 1973;46:103-18 b. Cheah S-L, Lee Y-P, Ogilvie JF, JQSRT 2000;64:467-82 c. Phillips AJ, Peters F, Hamilton PA, J Mol Spectrosc 1997;184:162-6 d. Naus H, Navaian K, Ubachs W, Spectrochimica Acta Part A 1999;55:1255-62

Water Vapor (H2O) ► Relax intensity cutoff. For lines for which accurate measurements are not available, take the differences in experimentally known energy levels supplemented with ab initio intensities. ► Intensities in the 4500-5000 cm-1 region. Incorporating ab initio calculations of Lodi et al (University College London). ► Intensities in the 8000-9000 cm-1 region. Adopting measurements of Oudot et al, J Mol Spectrosc 262, 22-29 (2010). ► Line-shape parameters. Include new measurements into line shape algorithm; correct the CRB-calculated widths, shifts and temperature dependences of narrow lines as suggested in Ma, Tipping, Gamache, "Uncertainties associated with theoretically calculated N2-broadened half-widths of H2O lines," Mol Phys 108, 2225-2252 (2010). ► Assignments of unidentified water lines.

Carbon Dioxide (CO2) ► Update DND calculations. Replace with validated new experimental values or with CDSD calculations (Institute of Atmospheric Optics, Tomsk). ► Include newest experimental results. For example, work of Perevalov et al, IAO. ► Multispectrum fit. Evaluate applicability of work for OCO-2 (NASA Langley and JPL). ► Line-shape parameters. Change broadening parameters for J > 50 (Lamouroux et al, JQSRT (2012)); Use algorithm developed by Hartmann et al, JQSRT (2009) for unmeasured shifts; extend line-mixing work of Lamouroux et al, JQSRT (2010) to entire carbon-dioxide line list.

Methane (CH4) Many, many recent theoretical and experimental works by the groups at Grenoble, Reims, Dijon, JPL, NASA Langley... ► 1.26 - 1.71 µm region. Extensive cavity ring down experiments by Campargue et al (Grenoble). ► 2 µm region. For example, octad region work of Daumont et al (Reims). ► 0.89 µm region. Work of Benner et al, unpublished. ► Deuterated species. Collaboration between University of Burgundy and IAO. ► Line-shape parameters. New broadening parameters by Smith et al, JQSRT (2010 and 2011).

Oxygen (O2) ► A band. Adapt line lists from work of Long et al, JQSRT (2010 and 2011). ► B-, γ-, and associated hot bands. SAO collaboration with Geoff Toon (JQSRT (2011)). ► Microwave region. Revision of line-shape parameters, Gordon, SAO ► 1.27 µm region. Collaborative effort of SAO, JPL, and Grenoble.

Improvements and Enhancements to the Compilation being considered ►More temperature-pressure sets of cross-sections (IR and UV) ►Improved database structure (VAMDC paradigm) ►High-temperature parameters (HITEMP) ►Molecules for astrophysics applications ►Refined line-shape parameters ►Additional line-mixing algorithms ►Collision-Induced Absorption bands 18

Collision Induced Absorption (CIA) “New section of the HITRAN database: Collision-Induced Absorption (CIA),” C. Richard, et al, JQSRT 113, 1276-85 (2012).

New Molecules Added to HITRAN

Access web site: http://cfa.harvard.edu/HITRAN Gives instructions for accessing compilation (free) Updates - Documentation - Links to related databases - HITRAN facts - Related conferences 22

23

A new format for HITRAN Relational Database To store the data (tables linked by keys) SQL to return data (in different formats) Easy to extend, maintain, and validate XSAMS XML Schema for Atoms, Molecules, and Solids An interoperable standard for the communication of data from different sources Web interface: http://vamdc.mssl.ucl.ac.uk/HITRAN/search

Acknowledgments SAO HITRAN team members Kelly Chance Iouli Gordon Gang Li Cyril Richard Cameron Mackie Huge International Collaborative Effort International HITRAN Advisory Committee Funding Support NASA Earth Observing System NASA Planetary Atmospheres Program Cooperative Research Development Foundation

HITRAN International Advisory Committee (2008) 26

HITRAN International Advisory Committee (2011) 27