CDSD4000 hightemperature spectroscopic CO 2 databank S A

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 11 th HITRAN Database Conference June 16 – June 18, 2010

Exoplanents Motivation Aerothermal modeling for Mars entry missions The exoplanet COROT-7 b is close enough to its star that its "day-face" is hot enough to melt rock. Science. Daily (Oct. 1, 2009) Does CO 2 exist at 4000 K ? CO 2 ↔ (1 -x)CO 2 + x. CO +x/2*O 2 molar composition x [moles], p=1 atm T (K) CO 2 CO O 2 1500 1. 0. 2000 . 986 0. 0014 . 007 2500 . 876 . 124 . 062 3000 . 575 . 425 . 213 3500 . 261 . 739 . 370 4000 . 106 . 894 . 447 www. engr. colostate. edu/~allan/thermo/page 11/co 2/CO 2 reaction. html High-temperature lab spectra S. Depraz et al, An experimental setup for IR gas radiative property measurements at temperatures up to 6000 K: Application to CO 2 and CO 2 -N 2 mixtures 2009 Proceedings of the ASME Summer Heat Transfer Conference 2009, HT 2009, 1 pp. 363 - 370. Industrial applications The 11 th HITRAN Database Conference June 16 – June 18, 2010

History • R. B. Wattson, L. S. Rothman JMS 119, 83 (1986); JQSRT 48, 763 (1992): HITEMP, Tref=1000 K, Icut ~ 10 -27 cm/mol • J. B. Pollack et al, Icarus 103, 1 (1993): HOT-CO 2, Tref=750 K, Icut = 10 -30 cm/mol • S. A. Tashkun et al, JQSRT 82, 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 11 th HITRAN Database Conference June 16 – June 18, 2010

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

CDSD-4000 Tcalc = 4000 K, Intensity cutoff = 10 -27 cm/molecule @ Tcalc Four isotopologues: 12 C 16 O 2, 13 C 16 O 2, 16 O 12 C 18 O, 16 O 12 C 17 O Tref = 296 K, Number of entries: 628 324 454 Format of the databank: HITRAN-2008 isotopologue entries vmin vmax smin smax emax cm-1 cm/mol cm-1 12 C 16 O 2 573 881 316 226 8310 7. 3 E-109 3. 5 E-18 43522 13 C 16 O 2 30 805 168 406 6797 2. 9 E-105 3. 7 E-20 41423 16 O 12 C 18 O 18 282 396 394 5140 2. 2 E-095 6. 9 E-21 36359 16 O 12 C 17 O 5 355 574 457 4976 6. 1 E-085 1. 3 E-21 31011 Distributive of 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 11 th HITRAN Database Conference June 16 – June 18, 2010

CDSD ingredients Partition function: direct summation 12 C 16 O 2 : Qour(4000) = 379231. ; QOsipov(4000) = 379960. ; D = 43 869 cm-1 V. M. Osipov, Mol Phys 102, 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 SPIE 4678, 29 (2002) Lineshifts : sair, : an empirical model J. -M. Hartmann, JQSRT 110, 2019 (2009) Enegry cutoff = 44000 cm-1 The 11 th HITRAN Database Conference June 16 – June 18, 2010

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 CO 2, 0. 18 CO, 0. 35 H 2 O, 0. 09 O 2 Spectral slitwidth ~ 3 cm-1 T- dependence Simulation conditions: Icutoff = 10 -25 cm/molecule, Lorentz contour Wing length 2 cm-1 Apparatus function: triangle, 3 cm-1 Dependence on Icutoff = 10 -25 : 6. 9*10 6 lines -27 Icutoff = 10 : 71. 7*10 6 lines The 11 th HITRAN Database Conference June 16 – June 18, 2010

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 CO 2 Spectral slitwidth ~ 5 cm-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 11 th HITRAN Database Conference June 16 – June 18, 2010

2. 7 μm region Etude expérimentale et modélisation des propriétés radiatives de mélanges gazeux de type CO 2 -N 2 à très haute température. Applications aux rentrées atmosphériques martiennes. Sébastien DEPRAZ (DEFA) Directeur s de thèse : Anouar SOUFIANI (EM 2 C) Marie-Yvonne PERRIN (EM 2 C) Simulation with CDSD-1000 (green line) CDSD-4000 (black line) The 11 th HITRAN Database Conference June 16 – June 18, 2010

Future work Ø Add less abundant isotopologues 16 O 13 C 18 O, … Ø Add pressure self-shifts Ø Efficient software for LBL calculations Ø Refitting models with new measurements (an endless loop …) Acknowledgement • • • A. Campargue L. Rothman I. Gordon L. Brown S. -M. Hu The 11 th HITRAN Database Conference June 16 – June 18, 2010

Financial support RFBR - CNRS grant 09 -05 -93105 -НЦНИЛ_а. S. A. Tashkun acknowledges support from a joint RFBR (09 -0592508 -ИК_а) and CRDF (RUG 1 -2954 -TO-09) grant. The 11 th HITRAN Database Conference June 16 – June 18, 2010