1 laurence s. rothman iouli e. gordon harvard-smithsonian center for astrophysics atomic and...
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Laurence S. RothmanLaurence S. Rothman
Iouli E. GordonIouli E. GordonHarvard-Smithsonian Center for Astrophysics
Atomic and Molecular Physics Division Symposium on Laboratory Astrophysics at the CfA
Cambridge, USA20 September 2010
The HITRAN The HITRAN DatabaseDatabase
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PASTPAST
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Joseph-Marie Jacquard – 1801Charles Babbage ~ 1820HITRAN – 1973Florida - 2000
Molecular AbsorptionMolecular Absorption
( )k
( )k zT e Lambert-Beers Law of Absorption:Lambert-Beers Law of Absorption:
2
2
/
/
1
1
c T
c T
e
e
Radiation FieldRadiation Field
, 2
( )
tanh( / 2 )j i
i j i i
TSc T
MatterMatter
( , ) ( , )i if f
CouplingCoupling
Molecular AbsorptionMolecular Absorption
airair (p (prefref,T) = ,T) = air air (p(prefref,T,Trefref) (T) (Tref ref /T)/T)nn
Temperature dependence of halfwidth:Temperature dependence of halfwidth:
2Q(T) g exp( c E /T)
Partition Sum:Partition Sum:
Intensity in HITRAN database:Intensity in HITRAN database:
3a 2 ref 36
ref 2 refref
I g exp( c E /T )8S (T ) 1 exp( c /T ) 10
3hc Q(T )R
(for HITRAN, T(for HITRAN, Trefref = 296K) = 296K)
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HITRAN Line-by-line ParametersHITRAN Line-by-line Parameters
160-character total160-character total
ParameterParameter Field sizeField size DefinitionDefinition
Mol I2 Molecule number
Iso I1 Isotopologue no.(1 = most abundant, 2 = second most abundant, …)
νif F12.6 Transition wavenumber 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 γair
δair F8.6 Air pressure-induced shift [cm-1/atm @ 296K]
v′, v″ 2A15 Upper and Lower “global” quanta
q′, q″ 2A15 Upper and Lower “local” quanta
ierr 6I1 Uncertainty indices for νif , Sif , γair , γself , nair , δair
iref 6I2 Reference pointers for νif , Sif , γair , γself , nair , δair
* A1 Flag for line-coupling algorithm
g′, g″ 2F7.1 Upper and Lower statistical weights
9Level 3
Level 2
JavaHAWKS Software Installers and DocumentationLevel 1
File Structure of HITRAN CompilationFile Structure of HITRAN Compilation
Line-by-line
Molecule-by-molecule
Global Data Files, Tables,
and References
Supplemental
Supplemental
Cross-sections
Alternate
HITRAN(line-transition
parameters)
IRCross-
sections
AerosolRefractive
Indices
LineCoupling
CO2 data
UV
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Species Currently Covered (line-by-line portion)Species Currently Covered (line-by-line portion)
Molecule# of isotopo-
logues Molecule# of isotopo-
logues Molecule# of isotopo-
logues
H2O 6 HCl 2 COF2 1
CO2 8 HBr 2 SF6 1
O3 5 HI 1 H2S 3
N2O 5 ClO 2 HCOOH 1
CO 6 OCS 5 HO2 1
CH4 3 H2CO 3 O 1
O2 3 HOCl 2 ClON2O 2
NO 3 N2 1 NO+ 1
SO2 2 HCN 3 HOBr 2
NO2 1 CH3Cl 2 C2H4 2
NH3 2 H2O2 1 CH3OH 1
HNO3 1 C2H2 2 CH3Br 2
OH 3 C2H6 1 CH3CN 1
HF 1 PH3 1 CF4 197 Isotopologues97 Isotopologues
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Species Currently Covered (IR Cross-sections)Species Currently Covered (IR Cross-sections)Molecule Name Molecule Name
SF6 Sulfur hexafluoride CHClFCF3 HCFC-124
ClON2O Chlorine nitrate CH3CCl2F HCFC-141b
CCl4 Carbon Tetrachloride CH3CClF2 HCFC-142b
N2O5 Dinitrogen pentoxide CHCl2CF2CF3 HCFC-225ca
HNO4 Peroxynitric acid CClF2CF2CHClF HCFC-225cb
C2F6 CFC-116 CH2F2 HFC-32
CCl3F CFC-11 CHF2CF3 HFC-125
CCl2F2 CFC-12 CHF2CHF2 HFC-134
CClF3 CFC-13 CFH2CF3 HFC-134a
CF4 CFC-14 CF3CH3 HFC-143a
C2Cl2F3 CFC-113 CH3CHF2 HFC-152a
C2Cl2F4 CFC-114 SF5CF3
Trifluoromethyl sulfur pentafluoride
C2ClF5 CFC-115 CH3C(O)OONO2 PAN
CHCl2F HCFC-21 CH3CN Methyl cyanide
CHClF2 HCFC-22 C6H6 Benzene
CHCl2CF3 HCFC-123
HITRAN evolutionHITRAN evolution
1995
HITRAN law?
HITEMP2010 has 125 705 570 transitions!!!!!
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G
lob
al f
it
new
1.7 μm
2.3 μm
Methane ChallengeMethane Challenge
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IUPAC Water-Vapor TaskIUPAC Water-Vapor Task
• Collect all kinds of original information about the high-resolution spectroscopy of the water molecule
Distributed Information System
• Provide active storage of these data and related metadata
• Deliver information to users in different forms via the Internet
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IUPAC vs HITRANRo-vibrational levels
for H217O
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Some Sources of ErrorsSome Sources of Errorsin the HITRAN Databasein the HITRAN Database
• Measurement– Calibration– Resolution– Photometric accuracy– Pressure, temperature, stability, …– Methods of analysis– Identification of lines
• Theory– Perturbations– Line shapes– Lack of convergence– Limit of basis sets
• Units• Transcription
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►More temperature-pressure sets of cross-sections (IR and UV)
►Improved database structure (IUPAC paradigm)
►High-temperature parameters (HITEMP)
►Molecules for astrophysics applications
►Refined line-shape parameters
►Additional line-mixing algorithms
►Collision-Induced Absorption bands
Improvements and Enhancements to Improvements and Enhancements to thethe CompilationCompilation being consideredbeing considered
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AccessAccess
web site: http://cfa.harvard.edu/HITRAN
- Gives instructions for accessing compilation (free)- Updates- Documentation- Links to related databases- HITRAN facts- Related conferences
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JavaHAWKSJavaHAWKS JavaJava version of HHITRAN AAtmospheric WWorKSKStation
• Functions to manipulate and filter the HITRAN andassociated molecular spectroscopic databases
• Internet access to HITRAN and other related databases
• Links to abstracts that are the sources forHITRAN parameters
• Access to archival HITRAN documentation
• Plotting of line-by-line files and cross-section files
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HITRANHITRAN International Advisory Committee International Advisory Committee
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CC
lF3
(CF
C-1
3)C
Cl 2
F2
(CF
C-1
2)C
F4
(CF
C-1
4)
SF
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Typical Cross-section filesTypical Cross-section files
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