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
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 ?
CO2 ↔ (1-x)CO2 + xCO +x/2*O2
molar composition x [moles], p=1 atm
T (K)
CO2
CO
O2
1500
1.
0.
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/page11/co2/CO2reaction.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 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
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-CO2, 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, CDSD1000, 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
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 11th HITRAN
Database Conference
June 16 – June 18, 2010
CDSD-4000
Tcalc = 4000 K, Intensity cutoff = 10-27 cm/molecule @ Tcalc
Four isotopologues: 12C16O2, 13C16O2, 16O12C18O, 16O12C17O
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-1
cm/mol
cm/mol
cm-1
12C16O
2
573 881 316 226
8310
7.3E-109
3.5E-18
43522
13C16O
2
30 805 168
406
6797
2.9E-105
3.7E-20
41423
16O12C18O
18 282 396
394
5140
2.2E-095
6.9E-21
36359
16O12C17O
5 355 574
457
4976
6.1E-085
1.3E-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 11th HITRAN
Database Conference
June 16 – June 18, 2010
CDSD ingredients
Partition function: direct summation Q(T )   d s e

hcEs
kT
s
12C16O
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 11th 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 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
-27
Icutoff = 10 : 71.7*106 lines
The 11th HITRAN
Database Conference
June 16 – June 18, 2010
15μm region
C.B. Ludwig et al, JOSA 56, 1685 (1966)
S.P. Bharadwaj, M.F. Modest JQSRT 103 146 (2007)
Fig 4. Experimental conditions:
T = 2300 K, P = 1 atm, L = 1.67 cm
0.49 CO2
Spectral slitwidth ~ 5cm-1
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
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
Future work
Add less abundant isotopologues 16O13C18O, …
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
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 (RUG1-2954-TO-09) grant.
The 11th HITRAN
Database Conference
June 16 – June 18, 2010