Transcript Diapositive 1 - Polytechnique

ASSESSMENT OF SPECTROSCOPIC DATABASE ARCHIVES FOR PLANETARY
ATMOSPHERE STUDIES
N. Jacquinet-Husson, N.A. Scott, A. Chédin, R. Armante
Laboratoire de Météorologie Dynamique, Ecole Polytechnique, Palaiseau, France
[email protected]/ Phone +33 1 69334802
SPECTROSCOPIC DATABASES FOR ATMOSPHERIC REMOTE SENSING AND
INTERSTELLAR AND CIRCUMSTELLAR STUDIES
COMPOSITION OF THE ATMOSPHERES AROUND SOLAR SYSTEM OBJECTS
CLASSES OF
ATMOSPHERES
SOLAR SYSTEM
MAIN COMPONENTS
(non exhaustive lists)
CURRENT MAINLY INFRARED PUBLIC WEB ACCESSIBLE DATABASES
OBJECT
Database
H2-He atmospheres
JUPITER
H2, He, CH4, C2H2, C2H6, C2H4, H2O, C4H2, C6H6
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, ………………
-------------------------------------------------------------------------------------------------------------------------------------------------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, …
-------------------------------------------------------------------------------------------------------------------------------------------------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,
-------------------------------------------------------------------------------------------------------------------------------------------------Volcanic
IO
SO2, ….
-------------------------------------------------------------------------------------------------------------------------------------------------Exospheres
MOON
Na, K, …..
MERCURY
Na, K, …….
of the giant planets
-------------------------------------------------------------------------------------------------------------------------------------------------Comae
COMETS
H2O, CH4, CO, CO2, CH3OH, …..
Summarized Contents
Spectral Range
(cm-1)
# Species # Isotopes
(individual lines)
HITRAN-04
(High Resolution Transmission)
http://cfa-www.harvard.edu/HITRAN
GEISA-03
(Gestion et Etude des Informations
Spectroscopiques Atmosphériques)
http://ara.lmd.polytechnique.fr
3 components
- Individual line parameters
(terrestrial)
- Absorption cross-sections IR et UV
- Refractive indices of aerosols
3 sub-databases
- Individual line parameters
(terrestrial and planetary)
- Absorption cross-sections IR et UV
- Aerosols
0.0 to 25,233
37
93
1,734,469
0.0 to 35,87
42
96
1,668,371
CURRENT MAINLY MICROWAVE PUBLIC WEB ACCESSIBLE DATABASES
Database
Summarized Contents
JPL Catalog
(Jet Propulsion Laboratory Catalog)
http://spec.jpl.nasa.gov
Spectral Range
(cm-1)
# species
- Molecules
- Radicals
- Atoms
(terrestrial and astrophysics)
0 to 100.
340
2,664,111
(Cologne Database for Molecular
Spectroscopy)
- Molecules
- Radicals
- Atoms
(astrophysics)
0 to 100.
280
~ 2,000,000
SUMMARIZED CONTENTS OF HITRAN-04 AND GEISA-03 INDIVIDUAL
LINE LISTS
OTHER SPECTROSCOPIC DATABASES OF INTEREST
MAINLY INFRARED
H 2O
CO2
O3
N 2O
CO
CH4
O2
NO
SO2
NO2
NH3
PH3
HNO3
OH
HF
HCl
HBr
HI
ClO
OCS
H2CO
O
NO+
GEISA-03
# lines
58726
76826
319248
26681
13515
216196
6290
99123
38853
104224
29082
11740
171504
42866
107
533
1294
806
7230
24922
2701
HITRAN specific
HITRAN specific
HITRAN-04
# lines
63196
62913
311481
47835
4477
251440
6428
102280
38853
104223
29084
11790
271166
42273
107
613
1293
806
7230
19920
2702
2
1206
Molecule
C 2H 6
CH3D
C 2H 2
C 2H 4
GeH4
HCN
C 3H 8
C 2N 2
C 4H 2
HC3N
HOCl
N2
CH3Cl
H 2O2
H2S
HCOOH
COF2
SF6
C 3H 4
HO2
ClONO2
HOBr
CH3OH
GEISA-03
# lines
14981
35518
3115
12978
824
2550
8983
2577
1405
2027
17862
120
18344
100781
20788
3388
83750
11520
3390
38804
32199
HITRAN specific
HITRAN specific
* HITEMP (High temperature database of HITRAN)
HITRAN-04
#l ines
4749
isotope of CH4
3517
12978
GEISA specific
4253
GEISA specific
GEISA specific
GEISA specific
GEISA specific
16276
120
31119
100781
20788
24808
70601
22901 Supl.
GEISA specific
38804
32199 Supl.
4358
19899
Supl.: Molecular species relegated to the supplemental directory 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/atiss.html
[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
REFERENCES
L.S. Rothman et al. JQSRT 96 (2005) 139-204
N. 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)
# transitions
CDMS
http://www.cdms.de
Molecule
# Transitions
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/
PARAMETERS FOR LINE-BY-LINE TRANSITIONS CHARACTERIZATION
IN GEISA-03
IN HITRAN-04
Parameter ID
Parameter ID
M
I
ν
S
A
γair
γself
E’’
nair
δair
V’
V”
Q’
Q’’
Ierr
Iref
*
g’
g’’
Meaning, Units, Comments
Meaning, Units, Comments
Molecule number
[ HITRAN chronological assignment]
Isotopologue number
[Ordering within a molecule by terrestrial abundance]
Vacuum wavenumber cm-1
Intensity cm-1/ (molecule·cm-2) at standard 296K
Einstein A-coefficient s-1
Air-broadened half-width (HWHM) at 296K cm-1atm-1
Self-broadened half-width (HWHM) at 296K cm-1atm-1
Lower-state energy cm-1
Temperature-dependence exponent for γair unitless
[γair (T) = γair (T0)×(T0/T)nair ]
Air pressure-induced line shift cm-1atm-1 at 296K
Upper-state “global” quanta
Lower-state “global” quanta
Upper-state “local” quanta
Lower-state “local” quanta
Uncertainty indices
[Accuracy for 6 critical parameters (ν, S, γair, γself, nair, δair)]
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
Statistical weight of the upper state
Statistical weight of the lower state
ACCURACIES REQUIRED FOR MANY
APPLICATIONS IN ASTRONOMIE
(0.7 to 1000 μm)
Wavenumbers:
0.000001 – 1.0
Pressure-induced shifts:
0.000001 - 1.0 cm-1
Line intensities:
cm-1
1 to 10%
 ½%
Lower states energies:
Pressure-broadening widths:
1 to 20 %
Temperature dependence of widths:
10 to 40%
SPECTROSCOPIE AND PLANETARY
ATMOSPHERES STUDIES
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%
Wavenumber (cm-1) of the line
Intensity of the line in (cm-1/(molecule.cm-2) at 296K
Air broadening pressure halfwidth (HWHM) (cm-1atm-1) at 296K
Energy of the lower transition level (cm-1)
Transition quantum identifications for the lower and upper state of the transition
Temperature dependence coefficient n of the air broadening halfwidth
Identification code for isotope as in GEISA
Identification code for molecule as in GEISA
Internal GEISA code for the data identification
K
L
M
N
O
P
Q
(For inter-compatibility with HITRAN)
Molecule number as in HITRAN
Isotope number (1=most abundant. 2= second…etc) as in HITRAN
Transition probability (in debye2)
Self broadening pressure halfwidth (HWHM) (cm-1atm-1) at 296K (for water)
Air pressure shift of the line transition (cm-1atm-1) at 296K
Accuracy indices for frequency, intensity and halfwidth
Indices for lookup of references for frequency, intensity and halfwidth
R Temperature dependence coefficient n of the air pressure shift
A‘ Estimated accuracy (cm-1) on the line position
B‘ 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
halfwidth
O‘ Estimated accuracy on the air pressure shift of the line transition (cm-1atm-1)
at 296K
R‘ Estimated accuracy on the temperature dependence coefficient n of the air pressure
shift
From Linda R. Brown ([email protected])
ACCURACIES REQUIRED FOR MANY APPLICATIONS
IN ASTRONOMY (0.7 to 1000 μm -14000 to 10 cm-1 )
A
B
C
D
E
F
G
I
J
N‘
S
S‘
Laboratory C2H2 spectrum
(Mandin and Dana, 1999)
Pressure-broadening widths
1 to 20 %
Temperature dependence of widths
10 to 40%
From Linda R. Brown ([email protected])
Infrared emission of URANUS
stratosphere showing C2H2 lines
T
T‘
U
U‘
(Especially dedicated to Water Molecule)
Estimated accuracy on the self broadened (HWHM) (cm-1atm-1) at 296K (for water)
Temperature dependence coefficient n of the self broadening halfwidth (for water)
Estimated accuracy on the temperature dependence coefficient n of
the self broadening halfwidth (for water)
Self pressure shift of the line transition (cm-1atm-1) at 296K (for water)
Estimated accuracy on the self pressure shift of the line transition (cm-1atm-1)
at 296K (for water)
Temperature dependence coefficient n of the self pressure shift (for water)
Estimated accuracy on the temperature dependence coefficient n of
the self pressure shift (for water)
From C. Camy-Peyret ([email protected])
STATUS OF MOLECULES OF INTEREST FOR
EARTH RADIATIVE TRANSFER MODELLING
METOP/IASI Project
(600 – 3000 cm-1)
MOLECULE
LINE
POSITIONS
LINE
INTENSITIES
LINE
BROADENING
WATER
1
1
1
CO2
Y
Y
2
O3
3
1
1
CH4
2
2
1
CO
Y
Y
Y
N2O
?
?
2
HNO3
3
2
3
INFRARED LABORATORY SPECTROSCOPY:
EXAMPLES OF RECENT AND PRESENT EFFORTS
LINE
MIXING
H2O:
L.H. Coudert et al.
L.R. Brown et al.
R.A. Toth et al.
Extensive experimental and theoretical investigation
Line mixing at 6 μm
JPL
Air broadening as a function of T (696 – 2163 cm-1)
CO2:
R.A. Toth et al.
Self-broadened widths and shifts
Line strengths (4550 – 7000 cm-1)
CONTINUUM CROSSSECTIONS
1
Y
I
CH4:
Univ.
1
2
O2 & N2 collision
Y
Induced spectrum
CFC’s, HCFC’s,
N 2 O5
LISA , LPMAA
JPL
A. Predoi-Cross et al. Self broadening & pressure shifting (4100 – 4635 cm-1)
Lethbridge
Air-broadening coefficients (widths and shifts) (4100 – 4635 cm-1)
Line strengths (4100 – 4800) cm-1
Line strengths and self broadening JPL
Analysis (3300 – 3700 cm-1)
LTS
CH3D:
A. Nikitin et al.
L.R. Brown et al.
A. Nikitin et al.
C2H4 :
V. Morozhenko et al.
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
For Titan Atmosphere
LISA
Band at 10 μm
Inst. Of Semiconductor Phys. Ukraine
Y
1: parameters that need to be improved; 2: 2nd priority; 3: 3d priority; Y: no problems clearly identified;
?: the databases have to be checked
CH3CN: I. Kleiner et al.
From IASI (Infrared Atmospheric Sounding Interferometer) 14th Working group Meeting
(METOP: Meteorological Operational Satellite)
CONCLUDING COMMENTS
Collisional absorption line-shapes:
SF5CF3: C.P. Rinsland
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
J.M. Hartmann for N2O, CO2, CH4, O2
520 – 6500 cm-1
LISA
NASA/LANGLEY