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..Databases of Infrared Molecular Databases of Infrared Molecular Parameters for Astronomy Parameters for Astronomy
0.7 to 1000 μm (14000 to 10 cm0.7 to 1000 μm (14000 to 10 cm-1-1))
Linda R. BrownLinda R. Brown Jet Propulsion LaboratoryJet Propulsion Laboratory
California Institute of TechnologyCalifornia Institute of TechnologyPasadena, CA 91109Pasadena, CA 91109
The research at the Jet Propulsion Laboratory (JPL), California Institute of The research at the Jet Propulsion Laboratory (JPL), California Institute of Technology was performed under contracts with the National Aeronautics Technology was performed under contracts with the National Aeronautics
and Space Administration.and Space Administration.
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ASTRONOMICAL REMOTE SENSING
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Basic transition line parameters:● Line position (or center frequency)● Line intensity @ 296 K● Lower state energy (for temperature dependence)● Vibrational - rotational quantum assignment
Line shape parameters (Voigt) ● Pressure-broadened widths & temperature depend. ● Pressure-induced frequency shifts ● Self-broadened widths Line mixing (limited to CO2; no temp. depend) (Other line shapes: none) ● Continua: collision-induced absorption (CIA)
(given as cross section files)
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Current Public Databases (via Web)Current Public Databases (via Web)
Database Websites (http://) Region cm-1
Num of Species
Num of Transitions
HITRAN 2004
cfa - www.harvard.edu (/hitran)
terrestrial molecules
0.0 to 25233
37 1,734,469
GEISA 2003
ara.lmd.polytechnique.frmolecules
planetary terrestrial
0.0 to 35877
42 (98 iso)
1,668,371
JPL 2005
spec.jpl.nasa.gov molecules,radicals,atoms astrophysics terrestrial
0.0 to 100. (1314.)
(340)
2,644,111
CMSD 2005 (Cologne)
www.ph1.uni-koeln.de molecules,radicals,atoms
astrophysics
0. to 300. (1134.)
(300)
2 M?
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Can’t find your molecule?Can’t find your molecule?Try semi-public customized collectionsTry semi-public customized collections
Databases websites Region
cm-1.
Number of species
Number of transitions
PNNL Air pollution
nwir.pnl.gov 600-6000 336 Cross sections only ($200)
VPL Astrobiology
vpl.ipac.caltech.edu /spectra/
0.000001 –22000 ++
62 PNNL, HITRAN, (team only)
CDSD (CO2)
www.iao.ru ftp://ftp.iao.ru/pub/
0 – 7000 1 (CO2) at 296K, 1000K
Predictions based on modeled data
custom SAO, HITEMP, ATMOS …..
Infrared -astronomy NONE 10 to
14000
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File Structure of HITRAN CompilationFile Structure of HITRAN Compilation
(Java HAWKS) Software and Documentation
Line-by-line
Molecule-by-molecule
IRCross-
sections
AerosolRefractive
Indices
HITRAN(line-transition
parameters)
UV
Global Data Files, Tables,
and References
LineCoupling
Supplemental
Supplemental
Cross-sections
Alternate
CO2 data
Level 1
Level 2
Data
Level 3
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A water transition in 2004 HITRAN:A water transition in 2004 HITRAN:1111 139.782604139.782604 3.822E-193.822E-19 1.168E+001.168E+00..06590659.4228.4228 446.6966446.69660.5900.590.001970.001970
0 0 0 0 0 00 0 0 0 0 0 7 1 7 6 0 67 1 7 6 0 6 555555224433333321216868515100222424** 15.0 13.015.0 13.0
ParameterParameter Field sizeField size DefinitionDefinition
Mol I2 Molecule number
Iso I1 Isotope number (1 = most abundant, 2 = 2nd most abundant,..)
νif F12.6 Transition position in vacuum [cm-1]
Sif E10.3 Intensity [cm-1/(molecule∙cm-2) @ 296K]
Aif E10.3 Einstein A-coefficient [s-1]
γair F5.4 Air-broadened half-width (HWHM) [cm-1/atm @ 296K]
γself F5.4 Self-broadened half-width (HWHM) [cm-1/atm @ 296K]
E″ F10.4 Lower-state energy [cm-1]
nair F4.2 Temperature-dependence coefficient of air width
δair F8.6 Air pressure-induced shift [cm-1/atm @ 296K]
v′, v″ 2A15 Upper and Lower “global” quantum numbers
q′, q″ 2A15 Upper and Lower “local” quantum numbers
ierr 6I1 Uncertainty indices for νif , Sif , γair , γself , nair , δair
iref 6I2 Reference pointers for νif , Sif , γair , γself , nair , δ air
* A1 Flag for line-coupling algorithm (line mixing)
g′, g″ 2F7.1 Upper and Lower statistical weights
> 4 good < 3 bad0 = old (1986)
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CDMS main pageCDMS main page
"www.cdms.de"
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Properties of the CDMS CatalogProperties of the CDMS Catalog
(Mostly) rotational transitions of species for astrophysics and astrochemistry
Molecules detected or detectable in inter/circumstellar medium
Emphasis on Submillimeter and TeraHertz regions
Predictions based on modeling experimental frequencies via Hamiltonians
Separate entries for rarer isotopomers or excited vibrational states (1-1)
Recent entries include – light hydrides and deuterated species: HD2
+, NH, ND, CH2D+, NH2D, NHD2, ND3
– molecules in excited vibrational states: HCN, HNC, HC3N, HC5N, CS, SiO – complex species: ethylene glycol
Format identical to that of JPL catalog
Holger Muller: private communication
> 300 entries as of April 2005
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CDMS: SELECTED ENTRIESCDMS: SELECTED ENTRIESout of 300 speciesout of 300 species
Species N"max K"max max (THz) # lines Uncer.a > 1 MHz @
NH 17 16.489 1948 N" = 10, 10.5 THz
NH2 18 9 18.208 18513 N" < 6, Ka < 4
COb 94 10.330 95 J" = 53, 6.11 THz
HCN 89 7.726 90 J" = 46, 4.13 THz
HC3N 206 1.864 207 J" = 188, 1.7 THz
SO2b 99 44 7.662 13518 2.5 Ka + J 110
(e.g. 5525; 7218)
a Expected to be reliable, exept maybe for HC3N and current SO2 entry. b To be updated soon.
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MASTERMASTER: : MMillimeterwave illimeterwave AAcquisitions for cquisitions for SStratospheric/tratospheric/TTropospheric ropospheric EExchange xchange RResearchesearch
Target molecules HOCL HOBr
COF2 H2O2 HO2 H2CO OCS SO2 NO2
HCN
H2O O3 HNO3 O2 N2O
HCl CO CH3Cl
ClO BrO
+ Interfering species
Initial Source of Line ParametersPositions: JPL (almost always)Intensities: JPL or HITRAN or new calculationsline broadening: literature or new measurements or HITRANline shift: literature or new measurements
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Line-by-line parameters should be Line-by-line parameters should be COMPLETECOMPLETE and and ACCURATEACCURATE ( (ENOUGHENOUGH))
ACCURACIES REQUIRED FOR MANY APPLICATIONS
ν Positions & δ pressure-induced shifts: 0.000001 - 1.0 cm-1
S Line intensities: 1 to 10%
E″ Lower states energies: ½%
γ Pressure-broadening widths: 1 to 20 %
η Temperature dependence of widths: 10 to 40%
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METHODS TO OBTAIN METHODS TO OBTAIN SPECTROSCOPIC PARAMETERSSPECTROSCOPIC PARAMETERS
● Calculations based on successful theoretical modeling (good for positions and intensities, but not line shapes)
● Predictions based on limited data and/or poorer theoretical modeling (warning: extrapolations very poor!)
● Empirical data retrieved line-by-line with some known assignments (warning: no weak lines, larger uncertainties!)
● Absorption cross sections from lab spectra, sometimes at different temperatures (for unresolved heavy species and continua)
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Near-IR (0.7 – 2.5 Near-IR (0.7 – 2.5 μμm) Parameters for earthm) Parameters for earth
SPECIES(HITRAN#)
GENERAL COMMENT
STATUS OF
HITRAN 2000/04
CO (5) BEST CASE Complete Better intensities and broadening available
N2O (4) BEST CASE Almost complete ( a few bands missing )
CO2 (2) GOOD Better accuracies needed; line shape??
Almost complete intensities and positions often inaccurate
O2 (7) FAIR Models good; too much scatter in lab measurements; line shape??
Almost complete intensities and pressure broadening uncertain
H2O (1) FAIR Hamiltonian models fail in NIR; empirical linelists available
Incomplete weak lines missing; some better accuracies needed
O3 (3) FAIR Theory may work well enough; some measurements exists
Incomplete atmospheric bands missing at 2.2 μm
CH4 (6) WORST CASE No Models for NIR; very few measurements available
Incomplete Missing bands: Few assignments (no E″)
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Near-IR Methane Near-IR Methane PositionsPositions and and IntensitiesIntensities::Difficult to model because energy levels perturb each other.Difficult to model because energy levels perturb each other.
Triacontad: intractable: Cross sections orempirical linelist with 1% assignments.
Icosad: almost intractable, but one strong band being studied.Tetradecad: region largely unassigned; no public prediction. Empirical linelist has strongest lines.
Octad: poorer prediction overwritten by some empirical results for main isotope.
Pentad fundamentals and overtones modeled in 3 isotopes; Hot bands intensities are estimated.Dyad and CH3D fundamentals good. Hot bands intensities modeled to 8%.
GS predicted using measured frequencies.Intensities are uncertain and not validated!
cm-1
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Far-IR CH4 Intensities for ground state transitions in HITRAN and GEISA low by 16%?
HITRAN intensities for Far IR set by one “indirect method”, (calc.) [Hilico et al., J Mol Spec, 122, 381(1987)] with claim of accuracy of ± 30%.
Cassam-Chenai, [JQSRT, 82,251(2003)] predicts ab initio Q branch based on Stark measurements [Ozier et al. Phys Rev Lett, 27,1329, (1971)].The intensities are 16% higher than HITRAN values.
Lab data (left) confirms a higher value for R branch manifolds.
Lab Spectra of Far-IR CH4 (Wishnow)
hitran fit from Orton
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HITRAN 2004 Far-IR Water Positions (frequencies) well-studied
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H2O Line IntensitiesAll isotopologues important but not validated
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Warnng! Warning!Warnng! Warning!Far-IR Water Intensities are not Far-IR Water Intensities are not measuredmeasured
Isotope Intensity accuracy and source
11 139.782604 3.822E-19 1.168E+00.0659.4228 446.69660.590.001970 0 0 0 0 0 0 7 1 7 6 0 6 55524333216851 224 15.0 13.0
13 139.997467 1.344E-22 6.538E-01.0919.4389 275.13050.690.004310 0 0 0 0 0 0 5 2 4 4 1 3 50524334226851 224 66.0 54.0
15 140.235360 8.173E-27 1.485E-01.0668.3300 801.35910.490.000000 0 0 0 0 0 0 9 4 6 8 4 5 50554032227 5 2 0 114.0 102.0
14 140.252640 1.725E-24 1.225E-01.0648.3080 942.53220.490.000000 0 0 0 0 0 0 9 5 5 8 5 4 405540 02227 5 2 0 114.0 102.0
12 140.709305 1.269E-24 7.733E-01.0643.2600 1990.85690.41-.010400 0 0 0 0 0 0 11 6 5 11 5 6 40324334222951 2 8 69.0 69.0
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Pressure-broadened Widths (HWHM) are independent of vibration in some molecules.
Coefficients for these widths temperature dependence also are independent of vibration.
Pressured-induced frequency shifts depend on vibration (or position): larger magnitude in Near-IR
Pressure Broadening
1-02-03-03-0
1-02-03-03-0
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Variation of widths by vibrational quantaVariation of widths by vibrational quanta
Methods
a. Predict from the Complex Robert-Bonamy equations.
b. Estimate widths vs quanta by applying the expected theoretical vibrational dependence to empirical widths at different wavelengths.
Left: The estimation method is applied to air-broadened widths of H2O.
□ HITRAN 2000 widths ▲Measured widths
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Self-broadened CHSelf-broadened CH44 widths in near-IR bands widths in near-IR bandsWidths vary as a function of quanta and band.
ν1+ν4 at 4220 cm-1: Widths like those of a 3-fold degenerate (F2) fundamental.
These widths are within 4% of ν3 values (at 3020 cm-1) and other bands with a 3-fold vibrational symmetry (F2).
ν3+ν4 at 4310 cm-1: 9-fold degenerate band: variation of widths at each J is much greater.
ν2+ν3 at 4530 cm-1: 6-fold degenerate band: some variation of widths at each J.Predoi-Cross et al. Multispectrum analysis of 12CH4 from 4100 to 4635 cm-1: 1. self-broadening coefficients
(widths and shifts) – in press J. Mol. Spectrosc.
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Line mixing (line coupling) in waterLine mixing (line coupling) in water
Eight laboratory spectra of water at 6 μm fitted together in order to retrieve the line positions, intensities and line shape coefficients.
The maximum pressure of hydrogen is 1.3 bar at 296 K.
Top: observed-calculated residuals with line mixing
Middle: observed-calculated residuals without line mixing
Bottom: H2-Broadened H2O spectra of two pairs of P and R branch transitions at 1539.5 and 1653 cm-1 in the ν2 band
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Line shape study of pure CO (2 – band)Line shape study of pure CO (2 – band) Residuals differences between observed and synthetic spectraResiduals differences between observed and synthetic spectra are offset by -0.1 and -0.2 (Brault et al. 2003). are offset by -0.1 and -0.2 (Brault et al. 2003). sdVoigt: speed-dependent Voigt profile with line mixing.sdVoigt: speed-dependent Voigt profile with line mixing. sVoigt : speed-dependent “ “ without line mixing.sVoigt : speed-dependent “ “ without line mixing.
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Line mixing observed in COLine mixing observed in CO22 in P and R branches in P and R branches
Top: observed-calculated differences between observed and synthetic spectra for 8 lab scans without line mixing
Middle: observed-calculated residuals with line mixing between P and R branch lines
Bottom: Eight lab spectra of self-Broadened CO2 in the near –IR.Resolution: 0.011 cm-1. Signal to noise: 2000:1.Max. pressure: 1.3 bar (at 296K).
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Models for Collision-Induced ContinuaModels for Collision-Induced Continua
http://www.astro.ku.dk/~aborysow/programs/
A. Borysow, L. Frommhold calculate collision-induced spectra at different temperatures and then form model spectra of cross sections.
Very useful models and software available for generating synthetic spectra
H2-H2, H2-He, H2-CH4, H2-Ar, N2-N2,
CH4-CH4, N2-CH4, CH4-Ar, CO2-CO2
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Low temperature spectrum of methaneLow temperature spectrum of methane
absorption coefficient=-ln(transmission)/(density^2 * path)
First observation of R(3)-R(7) lines
measurements at 0.24 and 0.06 cm-1spectral resolution
Centrifugal distortion dipole lines superposed on collision-induced spectrum.
Dashed line: CH4 Collision-Induced Absorption (CIA) from A. Borysow.
Wishnow, Leung, Gush, Rev. Sci. Inst., 70, 23 (1999)
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CONCLUSIONSCONCLUSIONS
No public infrared database tailored for astronomy
Astronomers use their own private (undocumented) collections
Basic molecular parameters (positions, intensities) available for dozens, not hundreds, of species
Near – IR: parameters missing and inaccurate
Far-IR Insufficient attention to line-by-line intensities
Pressure broadening coefficients needed (models and meas.)
CIA models need to be validated.