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ASSESSMENT OF SPECTROSCOPIC DATABASE ARCHIVES FOR PLANETARY
ATMOSPHERE STUDIES
N. Jacquinet-Husson, N.A. Scott, A. Chédin, R. ArmanteLaboratoire de Météorologie Dynamique, Ecole Polytechnique, Palaiseau,
[email protected]/ Phone +33 1 69334802
CLASSES OF SOLAR SYSTEM MAIN COMPONENTS
(non exhaustive lists) ATMOSPHERES OBJECT
H2-He atmospheres JUPITER H2, He, CH4, C2H2, C2H6, C2H4, H2O, C4H2, C6H6
of the giant planets C6H6, C3H4, NH3, PH3, GeH4, CO, AsH3, CO2,…
SATURN H2, He, CH4, C2H2, C2H6, C3H4,CH3,
C3H8, NH3, PH3, GeH4, H2O, AsH3,..…
URANUS H2, He, CH4, .......
NEPTUNE H2, He, CH4, C2H4, C2H2, H2S(?),
NH3 (?), CH3, ………………
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Terrestrial CO2 VENUS CO2, N2, SO2, H2SO4, CO, O, N2, O3,
atmospheres HCl, HF, Ne, H2S , OCS, H, H2, He
FeCl3(?), H2O, O2, Cl, ClO, ClO2, COCl, ..
MARS CO2, N2, Ar, O2, H2O, CO, H2O,
O3, OH, HO2, H, D, HDO, Ar, Ne, Kr, Xe, …
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N2 atmospheres TITAN N2, CH4, O2, Ar, CO, C2H6, C3H8, H2O, CO, CO2,
C2H4, NH3, HCN, C2N2, HC3N, CH3CN, C4H2,
CH2CCH2, ….
EARTH N2, O2, Ar, H2O, CO2, O3, N2O, CH4,
NO, SO2, NO2, HNO3, OCS, NH3, HCN,
H2CO, …
PLUTO N2, CO, CH4, …..
TRITON N2, CO, CH4,
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Volcanic IO SO2, ….
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Exospheres MOON Na, K, …..
MERCURY Na, K, …….
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Comae COMETS H2O, CH4, CO, CO2, CH3OH, …..
COMPOSITION OF THE ATMOSPHERES AROUND SOLAR SYSTEM OBJECTS SPECTROSCOPIC DATABASES FOR ATMOSPHERIC REMOTE SENSING AND INTERSTELLAR AND CIRCUMSTELLAR STUDIES
CURRENT MAINLY INFRARED PUBLIC WEB ACCESSIBLE DATABASES
Database Summarized Contents Spectral Range # Species # Isotopes # Transitions (cm-1) (individual lines)
HITRAN-04(High Resolution Transmission) 3 components - Individual line parameters 0.0 to 25,233 37 93 1,734,469http://cfa-www.harvard.edu/HITRAN (terrestrial) - Absorption cross-sections IR et UV - Refractive indices of aerosols
GEISA-03 3 sub-databases(Gestion et Etude des Informations - Individual line parameters 0.0 to 35,87 42 96 1,668,371 Spectroscopiques Atmosphériques) (terrestrial and planetary) - Absorption cross-sections IR et UVhttp://ara.lmd.polytechnique.fr - Aerosols
CURRENT MAINLY MICROWAVE PUBLIC WEB ACCESSIBLE DATABASES
Database Summarized Contents Spectral Range # species # transitions (cm-1)
JPL Catalog - Molecules 0 to 100. 340 2,664,111(Jet Propulsion Laboratory Catalog) - Radicals - Atomshttp://spec.jpl.nasa.gov (terrestrial and astrophysics)
CDMS(Cologne Database for Molecular - Molecules 0 to 100. 280 ~ 2,000,000 Spectroscopy) - Radicals - Atoms http://www.cdms.de (astrophysics)
OTHER SPECTROSCOPIC DATABASES OF INTEREST
MAINLY INFRARED* HITEMP (High temperature database of HITRAN)
* MIPAS (Michelson Interferometer for Passive Atmospheric Sounding)
http://www.ifac.cnr.it/retrieval/database.html
* ATMOS (Atmospheric Trace Molecule Spectroscopy)http://remus.jpl.nasa.gov/atmos/[email protected]
* SAO (The Smithonian Astrophysical Observatory Database SAO92) [email protected]
MAINLY MICROWAWE* NIST (National Institute of Standard and Technology
Physical Reference data)http://physics.nist.gov/PhysRefData/
MERGING SPECTRAL DATA CATALOGS ?
BEAMCAT: The Bernese atmospheric multiple catalog access tool:
a tool for users of popular spectral catalogs
Concept of meta catalog: * provides links between identical quantum mechanical
transitions listed in different catalogs, unlike a merged
spectral line catalog ;
* does not contain any spectral parameters
http://www.iapmw.unibe.che/research/projects/BEAMCAT/
H2O 58726 63196 CO2 76826 62913O3 319248 311481N2O 26681 47835CO 13515 4477CH4 216196 251440O2 6290 6428NO 99123 102280SO2 38853 38853NO2 104224 104223NH3 29082 29084PH3 11740 11790HNO3 171504 271166OH 42866 42273HF 107 107HCl 533 613HBr 1294 1293HI 806 806ClO 7230 7230OCS 24922 19920H2CO 2701 2702O HITRAN specific 2NO+ HITRAN specific 1206
C2H6 14981 4749CH3D 35518 isotope of CH4C2H2 3115 3517 C2H4 12978 12978 GeH4 824 GEISA specificHCN 2550 4253C3H8 8983 GEISA specific C2N2 2577 GEISA specificC4H2 1405 GEISA specificHC3N 2027 GEISA specificHOCl 17862 16276N2 120 120CH3Cl 18344 31119H2O2 100781 100781H2S 20788 20788 HCOOH 3388 24808COF2 83750 70601SF6 11520 22901 Supl.C3H4 3390 GEISA specific HO2 38804 38804ClONO2 32199 32199 Supl.HOBr HITRAN specific 4358CH3OH HITRAN specific 19899
Molecule GEISA-03 HITRAN-04 Molecule GEISA-03 HITRAN-04 # lines # lines # lines #l ines
SUMMARIZED CONTENTS OF HITRAN-04 AND GEISA-03 INDIVIDUALLINE LISTS
Supl.: Molecular species relegated to the supplemental directory of HITRAN
REFERENCESL.S. Rothman et al. JQSRT 96 (2005) 139-204N. Jacquinet-Husson et al. JQSRT 95 (2005) 429-467 and Proc. of the 13th international study conference (ITSC-13), Sainte-Adèle, Canada, 28 Oct-4 Nov. 2003)
CONCLUDING COMMENTS
STATUS OF MOLECULES OF INTEREST FOR EARTH RADIATIVE TRANSFER MODELLING
METOP/IASI Project (600 – 3000 cm-1)
No unique spectroscopic database for Astronomy
Simultaneous use of different databases necessary
Lack of validation for many archived data
Important missing information in all spectral ranges
Most recent information often not included
Many private undocumented data collections used
Initiatives of merged spectral data catalogs underway
Parameter ID Meaning, Units, Comments
M Molecule number [ HITRAN chronological assignment] I Isotopologue number [Ordering within a molecule by terrestrial abundance] ν Vacuum wavenumber cm-1 S Intensity cm-1/ (molecule·cm-2) at standard 296K A Einstein A-coefficient s-1
γair Air-broadened half-width (HWHM) at 296K cm-1atm-1
γself Self-broadened half-width (HWHM) at 296K cm-1atm-1
E’’ Lower-state energy cm-1
nair Temperature-dependence exponent for γair unitless [γair (T) = γair (T0)×(T0/T)nair ]δair Air pressure-induced line shift cm-1atm-1 at 296K V’ Upper-state “global” quanta V” Lower-state “global” quanta Q’ Upper-state “local” quanta Q’’ Lower-state “local” quanta Ierr Uncertainty indices [Accuracy for 6 critical parameters (ν, S, γair, γself, nair, δair)]Iref Reference indices [References for 6 critical parameters (ν, S, γair, γself, nair, δair)]* Flag Availability of program and data for the case of line mixing g’ Statistical weight of the upper state g’’ Statistical weight of the lower state
Parameter ID Meaning, Units, Comments
A Wavenumber (cm-1) of the lineB Intensity of the line in (cm-1/(molecule.cm-2) at 296KC Air broadening pressure halfwidth (HWHM) (cm-1atm-1) at 296KD Energy of the lower transition level (cm-1)E Transition quantum identifications for the lower and upper state of the transitionF Temperature dependence coefficient n of the air broadening halfwidthG Identification code for isotope as in GEISAI Identification code for molecule as in GEISAJ Internal GEISA code for the data identification
(For inter-compatibility with HITRAN)K Molecule number as in HITRANL Isotope number (1=most abundant. 2= second…etc) as in HITRANM Transition probability (in debye2)N Self broadening pressure halfwidth (HWHM) (cm-1atm-1) at 296K (for water)O Air pressure shift of the line transition (cm-1atm-1) at 296KP Accuracy indices for frequency, intensity and halfwidthQ Indices for lookup of references for frequency, intensity and halfwidth
R Temperature dependence coefficient n of the air pressure shiftA‘ Estimated accuracy (cm-1) on the line positionB‘ Estimated accuracy on the intensity of the line in (cm-1/(molecule.cm-2)C‘ Estimated accuracy on the air collision halfwidth (HWHM) (cm-1atm-1)F‘ Estimated accuracy on the temperature dependence coefficient n of the air broadening halfwidthO‘ Estimated accuracy on the air pressure shift of the line transition (cm-1atm-1) at 296KR‘ Estimated accuracy on the temperature dependence coefficient n of the air pressure shift
(Especially dedicated to Water Molecule)N‘ Estimated accuracy on the self broadened (HWHM) (cm-1atm-1) at 296K (for water)S Temperature dependence coefficient n of the self broadening halfwidth (for water)S‘ Estimated accuracy on the temperature dependence coefficient n of the self broadening halfwidth (for water)T Self pressure shift of the line transition (cm-1atm-1) at 296K (for water)T‘ Estimated accuracy on the self pressure shift of the line transition (cm-1atm-1) at 296K (for water)U Temperature dependence coefficient n of the self pressure shift (for water)U‘ Estimated accuracy on the temperature dependence coefficient n of the self pressure shift (for water)
PARAMETERS FOR LINE-BY-LINE TRANSITIONS CHARACTERIZATION
IN HITRAN-04 IN GEISA-03
Positions 0.000001 - 1.0 cm-1
Pressure-induced shifts 0.000001 - 1.0 cm-1
Line intensities 1 to 10%
Lower states energies ½%
Pressure-broadening widths 1 to 20 %
Temperature dependence of widths 10 to 40%
From Linda R. Brown ([email protected])
ACCURACIES REQUIRED FOR MANY APPLICATIONSIN ASTRONOMY (0.7 to 1000 μm -14000 to 10 cm-1 )
Wavenumbers: 0.000001 – 1.0 cm-1
Pressure-induced shifts: 0.000001 - 1.0 cm-1
Line intensities: 1 to 10%
Lower states energies: ½%
Pressure-broadening widths: 1 to 20 %
Temperature dependence of widths: 10 to 40%
From Linda R. Brown ([email protected])
ACCURACIES REQUIRED FOR MANYAPPLICATIONS IN ASTRONOMIE
(0.7 to 1000 μm)
SPECTROSCOPIE AND PLANETARY ATMOSPHERES STUDIES
Laboratory C2H2 spectrum (Mandin and Dana, 1999)
Infrared emission of URANUS stratosphere showing C2H2 lines
From C. Camy-Peyret ([email protected])
MOLECULE LINE POSITIONS
LINE
INTENSITIES
LINE
BROADENING
LINE
MIXING
CONTINUUM CROSS-
SECTIONS
WATER 1 1 1 1
CO2 Y Y 2 Y
O3 3 1 1
CH4 2 2 1 1
CO Y Y Y
N2O ? ? 2 2
HNO3 3 2 3
O2 & N2 collision
Induced spectrum
Y
CFC’s, HCFC’s,
N2O5
Y
From IASI (Infrared Atmospheric Sounding Interferometer) 14th Working group Meeting(METOP: Meteorological Operational Satellite)
1: parameters that need to be improved; 2: 2nd priority; 3: 3d priority; Y: no problems clearly identified;?: the databases have to be checked
I
INFRARED LABORATORY SPECTROSCOPY:EXAMPLES OF RECENT AND PRESENT EFFORTS
H2O: L.H. Coudert et al. Extensive experimental and theoretical investigation LISA , LPMAA L.R. Brown et al. Line mixing at 6 μm JPL R.A. Toth et al. Air broadening as a function of T (696 – 2163 cm-1)
CO2: R.A. Toth et al. Self-broadened widths and shifts JPL Line strengths (4550 – 7000 cm-1)
CH4: A. Predoi-Cross et al. Self broadening & pressure shifting (4100 – 4635 cm-1) Lethbridge Univ. Air-broadening coefficients (widths and shifts) (4100 – 4635 cm-1) A. Nikitin et al. Line strengths (4100 – 4800) cm-1 L.R. Brown et al. Line strengths and self broadening JPL CH3D: A. Nikitin et al. Analysis (3300 – 3700 cm-1) LTS
C2H4 : V. Morozhenko et al. Band at 10 μm Inst. Of Semiconductor Phys. Ukraine
C2H2: Mandin et al. at 2600, 4000, 4600, 5000, 9600 cm-1 LPMAA
NH3: I. Kleiner et al. For Jupiter Atmosphere LISA
PH3: I. Kleiner et al. For Saturn Atmosphere LISA
CH3CN: I. Kleiner et al. For Titan Atmosphere LISA
Collisional absorption line-shapes: J.M. Hartmann for N2O, CO2, CH4, O2 LISA
SF5CF3: C.P. Rinsland 520 – 6500 cm-1 NASA/LANGLEY
