CDSD (Carbon Dioxide Spectroscopic Databank): Updated and Enlarged Version for Atmospheric Applications Sergei Tashkun and Valery Perevalov Laboratory.

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Presentation transcript:

CDSD (Carbon Dioxide Spectroscopic Databank): Updated and Enlarged Version for Atmospheric Applications Sergei Tashkun and Valery Perevalov Laboratory of Theoretical Spectroscopy, Institute of Atmospheric Optics, 1, av. Akademicheskii, Tomsk, RUSSIA

History of CDSD 1992 Phenomenological effective Hamiltonian model, JMS, 156, 48 (1992) 1995 Phenomenological effective dipole moment model, JMS, 171, Global fittings of 12 C 16 O 2 observed positions and intensities, JQSRT 60, 785 (1998) JQSRT 62, 571 (1999) 2003 CDSD-1000, the high-temperature carbon dioxide spectroscopic databank, JQSRT, 82, 165 (2003) 2004 CDSD-1000 and CDSD-296 were opened for the Internet access: ftp.iao.ru /pub/CDSD-1000 and /pub/CDSD- 296ftp.iao.ru 2008 updated and new versions CDSD-296, CDSD-1000 and CDSD-Venus ftp.iao.ru /pub/CDSD-2008/ftp.iao.ru

Motivation  During last five years a lot of high quality measured CO 2 data appeared (Campargue and co-workers, Toth and co-workers)  It is just time to refit all observed data available from the literature and to obtain more accurate models of effective Hamiltonians and effective dipole moment  and to create updated and enlarged versions of CDSD (Carbon Dioxide Spectroscopic Databank) for atmospheric and high temperature applications

How CDSD is created Observed data (positions and intensities) GIP code: line by line fitting of effective operator parameters to the observed data RITZ code: check assignment and recalibrate positions Effective Hamiltonian model Effective dipole moment model CDSD code: create bank using Tref and Intensity cutoff CDSD intensitiespositions Line broadening model (HITRAN) computer code datafile theoretical model

CDSD-296: ftp.iao.ru /pub/CDSD-2008ftp.iao.ru version bank formatHITRAN-1996HITRAN-2004 isotopes47 T ref (K)296 Intensity cutoff (cm/molec) range (cm -1 ) 436 – – lines

Graphical overview of CDSD-296

Overview of existing CO2 databanks aimed at atmospheric applications, Tref = 296 K databank HITRAN-2004TOTH-2008CDSD-2008 bank format HITRAN-2004 isotopes 897 Intensity cutoff (cm/molec) * range (cm -1 ) 0 – – lines source 109, 906 (2008), supplementary material ftp.iao.ru *) microwave transitions of 628 and 627 have intensities as low as

CDSD vs HITRAN: band by band comparison for 12 C 16 O 2 position =intensity = Intensity cutoff cm/molecule

CDSD vs HITRAN: band by band comparison for 12 C 16 O 2 Usage of spectroscopic constants for extrapolation of rotational line positions of a band is dangerous zoom

CDSD vs HITRAN: band by band comparison for 12 C 16 O 2 zoom

CDSD vs HITRAN: the band Number of lines 152 HITRAN intensities from: D.Chris Benner, College of William and Mary, private communication (2003). ‘ … as to the < band, again we measured only 16 lines (from P39 to R31) and the interaction between and is not well constrained at high Js. Our residuals for the line positions in these bands were all less than cm-1…’ D.C. Benner, private communication (2005) Usage of spectroscopic constants for extrapolation of line intensities of a band is dangerous

CDSD vs HITRAN and TOTH: band by band comparison for 12 C 16 O 2

Danger of long range extrapolations (cutoff cm/molec)

CDSD vs HITRAN and TOTH: band by band comparison for 12 C 16 O 2

CDSD vs HITRAN: band by band comparison for 12 C 16 O 2

CDSD vs HITRAN: cm -1 region A.Campargue et al, Chem. Phys. Lett., 223, 567 (1994)

Other versions of CDSD CDSD-1000: version for high-temperature applications. Tref=1000 K, cutoff= cm/molec, near 4 million of lines CDSD-Venus: version to study of Venus atmosphere. Tref=750 K, cutoff= cm/molec, near 12 million of lines All versions of CDSD are accessible via the Internet: ftp.iao.ru folder /pub/CDSD-2008ftp.iao.ru

databankHOT-CO2CDSD-Venus Tref296 K750 K I min at T=750 K8.54· data formatHITRAN-1996HITRAN-2004 isotopes1,2,3,51,2,3,4,5,6,7 range (cm -1 ) lines Venus and Mars

Line parameters for the 01111–00001 band of 12 C 16 O 18 O from SOIR measurements of the Venus atmosphere (V. Wilquet et al, JQSRT 109, 895 (2008)

Simulation

G.L. Villanueva et al, JQSRT 109, 883 (2008), Fig. 5

G.L. Villanueva et al, JQSRT 109, 883 (2008), Table 2, band of 16 O 13 C 18 O P R 4 P R P R P R P R P R P R P R P R P R P R P R P R P R P R P R P R P R P R P R P R Villaneuva CDSD-Venus HOT-CO2

Conclusions 16 O 12 C 17 O and 16 O 13 O 17 O new laboratory measurements are urgently needed long range J extrapolations based on spectroscopic constants are extremely dangerous measured data should be given in publications along with calculated data HITRAN should have a person who will be responsible for support of present and future CO 2 data

Acknowledgements D. Bailly A. Barbe D.C. Benner L.R. Brown A.D. Bykov A. Campargue C. Claveau V. Dana M.R. DeBacker-Barilly M.P. Esplin M. Fukabori L.P. Giver S.-M. Hu J.-Y. Mandin C. Miller N.N. Lavrent’eva B.V. Perevalov L.S. Rothman J.-L. Teffo R.A. Toth A. Valentin J. Vander Auwera L. Wang R.B. Wattson