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CDSD-4000: high-temperature spectroscopic CO 2 databank S.A. Tashkun , V.I. Perevalov

CDSD-4000: high-temperature spectroscopic CO 2 databank S.A. Tashkun , V.I. Perevalov Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics, Russian Academy of Sciences, 1, Zuev square, 634021, Tomsk, RUSSIA. The 11th HITRAN Database Conference

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CDSD-4000: high-temperature spectroscopic CO 2 databank S.A. Tashkun , V.I. Perevalov

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  1. CDSD-4000: high-temperature spectroscopic CO2 databank S.A. Tashkun, V.I. Perevalov Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics, Russian Academy of Sciences, 1, Zuev square, 634021, Tomsk, RUSSIA The 11th HITRAN Database Conference June 16 – June 18, 2010

  2. Motivation Exoplanents Aerothermal modeling for Mars entry missions The exoplanet COROT-7b is close enough to its star that its "day-face" is hot enough to melt rock. ScienceDaily (Oct. 1, 2009) Does CO2 exist at 4000 K ? High-temperature lab spectra CO2 ↔ (1-x)CO2 + xCO +x/2*O2 molar composition x [moles], p=1 atm S. Depraz et al, An experimental setup for IR gas radiative property measurements at temperatures up to 6000 K: Application to CO2 and CO2-N2 mixtures 2009 Proceedings of the ASME Summer Heat Transfer Conference 2009, HT2009, 1 pp. 363 - 370 . Industrial applications The 11th HITRAN Database Conference June 16 – June 18, 2010 www.engr.colostate.edu/~allan/thermo/page11/co2/CO2reaction.html

  3. History • R.B. Wattson, L.S. Rothman JMS119, 83 (1986); JQSRT48, 763 (1992): HITEMP, Tref=1000 K, Icut ~ 10-27 cm/mol • J.B. Pollack et al, Icarus103, 1 (1993): HOT-CO2, Tref=750 K, Icut = 10-30 cm/mol • S.A. Tashkunet al, JQSRT82, 165 (2003): CDSD-1000, Tref=1000 K, Icut = 10-27 cm/mol • S.A. Tashkun, V.I. Perevalov (2008): CDSD-296, CDSD-1000, CDSD-Venus • L.S. Rothman et al,JQSRT, (2010): CDSD-HITEMP, update and merge of CDSD-296, CDSD-Venus, CDSD-1000 ftp.iao.ru /pub/CDSD_HITEMP The 11th HITRAN Database Conference June 16 – June 18, 2010

  4. How CDSD is created A. Campargue and coworkers 2005 – 2010 R.A. Toth and coworkers 2008 Observed intensities Observed positions RITZ code: checking assignments and recalibration of data Effective dipole moment model (Teffo, Perevalov) GIP code: Line by line fit of an effective operator parameters to observed data Effective Hamiltonian model (Teffo, Perevalov) CDSD databank CDSD code: create a databank using given Tref and Icutoff Line broadening model (Bykov, Lavrientieva) The 11th HITRAN Database Conference June 16 – June 18, 2010

  5. CDSD-4000 Tcalc = 4000K, Intensity cutoff = 10-27cm/molecule @ Tcalc Four isotopologues: 12C16O2, 13C16O2, 16O12C18O, 16O12C17O Tref = 296 K, Number of entries: 628 324 454 Format of the databank: HITRAN-2008 Distributiveof CDSD-4000: 2770 ascii files sorted by frequency Size of the distributive: ~ 20 Gb in zipped format Databank location: Institute of Atmospheric Optics, HITEMP site ???, … CDSD-4000 will be available via The 11th HITRAN Database Conference June 16 – June 18, 2010

  6. CDSD ingredients Partition function: direct summation 12C16O2 : Qour(4000) = 379231.; QOsipov(4000) = 379960.; D = 43 869 cm-1 V. M. Osipov, Mol Phys102, 1785 (2004) Linewidths and temperature exponents: gair, gself, nair, nself: a semi-empirical model A.D. Bykov, N.N. Lavrentieva, and L.N. Sinitsa, Proceedings of SPIE4678, 29 (2002) Lineshifts : sair,: an empirical model J.-M. Hartmann, JQSRT110, 2019 (2009) Enegry cutoff = 44000 cm-1 The 11th HITRAN Database Conference June 16 – June 18, 2010

  7. 4.3 μm region C.C. Ferriso et al, JOSA 56, 171 (1966) Fig 2. Experimental conditions: T = 2850 K, P = 2 atm, L = 2.34 cm 0.24 CO2, 0.18 CO, 0.35 H2O, 0.09 O2 Spectral slitwidth ~ 3cm-1 T- dependence Simulation conditions: Icutoff = 10-25 cm/molecule, Lorentz contour Wing length 2 cm-1 Apparatus function: triangle, 3cm-1 Dependence on Icutoff Icutoff = 10-25 : 6.9*106 lines Icutoff = 10-27: 71.7*106 lines The 11th HITRAN Database Conference June 16 – June 18, 2010

  8. 15μm region C.B. Ludwig et al, JOSA 56, 1685 (1966) Fig 4. Experimental conditions: T = 2300 K, P = 1 atm, L = 1.67 cm 0.49 CO2 Spectral slitwidth ~ 5cm-1 S.P. Bharadwaj, M.F. Modest JQSRT 103 146(2007) Simulation conditions: Icutoff = 10-25 cm/molecule Lorentz contour Wing length 2 cm-1 Apparatus function: triangle, 5 cm-1 The 11th HITRAN Database Conference June 16 – June 18, 2010

  9. 2.7 μm region Etude expérimentale et modélisation des propriétés radiatives de mélanges gazeux de type CO2-N2 à très haute température. Applications aux rentrées atmosphériques martiennes. Sébastien DEPRAZ (DEFA) Directeur s de thèse : Anouar SOUFIANI (EM2C) Marie-Yvonne PERRIN (EM2C) Simulation with CDSD-1000 (green line) CDSD-4000 (black line) The 11th HITRAN Database Conference June 16 – June 18, 2010

  10. Future work • Add less abundant isotopologues16O13C18O, … • Add pressure self-shifts • Efficient software for LBL calculations • Refitting models with new measurements (an endless loop …) Acknowledgement • A. Campargue • L. Rothman • I. Gordon • L. Brown • S.-M. Hu The 11th HITRAN Database Conference June 16 – June 18, 2010

  11. Financial support RFBR - CNRS grant 09-05-93105-НЦНИЛ_а. S.A. Tashkun acknowledges support from a joint RFBR (09-05-92508-ИК_а) and CRDF (RUG1-2954-TO-09) grant. The 11th HITRAN Database Conference June 16 – June 18, 2010

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