The HITRAN
Database
Laurence S. Rothman
Iouli E. Gordon
Harvard-Smithsonian Center for Astrophysics
Atomic and Molecular Physics Division
Symposium on Laboratory
Astrophysics at the CfA
Cambridge, USA
20 September 2010
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PAST
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Joseph-Marie Jacquard – 1801
Charles Babbage ~ 1820
HITRAN – 1973
Florida - 2000
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Molecular Absorption
Lambert-Beers Law of Absorption:
T e
1 e
 c 2 / T
k ( )  1  ec  / T
2
 k ( ) z
j Si (T )
f ( , i )  f ( ,  i )


i , j i tanh(c2 i / 2T )
Radiation Field
Matter
Coupling
Molecular Absorption
Intensity in HITRAN database:
Ia g exp(  c2 E /Tref )
8 3
1  exp(  c2/Tref )  R 1036
S (Tref ) 

3hc
Q(Tref )
(for HITRAN, Tref = 296K)
Partition Sum:
Q(T)   g exp(  c2E /T)

Temperature dependence of halfwidth:
air (pref,T) = air (pref,Tref) (Tref /T)n
HITRAN Line-by-line Parameters
Parameter
Field size
Definition
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
2F7.1
Upper and Lower statistical weights
g′, g″
160-character total
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File Structure of HITRAN Compilation
Level 1
JavaHAWKS Software Installers and Documentation
HITRAN
(line-transition
parameters)
IR
Crosssections
UV
Aerosol
Refractive
Indices
Level 2
Lineby-line
Crosssections
Line
Coupling
CO2
data
Global Data
Files, Tables,
and References
Supplemental
Supplemental
Alternate
Moleculeby-molecule
Level 3
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Species Currently Covered (line-by-line portion)
Molecule
# of isotopologues
Molecule
# of isotopologues
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
1
Molecule
# of isotopologues
97 Isotopologues
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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
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HITRAN evolution
1995
HITRAN law?
HITEMP2010 has 125 705 570 transitions!!!!!
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Methane Challenge
2.3 μm
new
 Global fit 
1.7 μm
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IUPAC Water-Vapor Task
Distributed Information System
• Collect all kinds of original information
about the high-resolution spectroscopy of
the water molecule
• 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 HITRAN
Ro-vibrational levels
for H217O
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Some Sources of Errors
in the HITRAN Database
• Theory
• Measurement
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–
–
–
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Calibration
Resolution
Photometric accuracy
Pressure, temperature, stability, …
Methods of analysis
Identification of lines
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–
–
–
Perturbations
Line shapes
Lack of convergence
Limit of basis sets
• Units
• Transcription
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Improvements and Enhancements to
the Compilation being considered
►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
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Access
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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JavaHAWKS
Java version of HITRAN Atmospheric WorKStation
• Functions to manipulate and filter the HITRAN and
associated molecular spectroscopic databases
• Plotting of line-by-line files and cross-section files
• Internet access to HITRAN and other related databases
• Links to abstracts that are the sources for
HITRAN parameters
• Access to archival HITRAN documentation
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HITRAN International Advisory Committee
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SF6
CF4
(CFC-14)
CClF3
(CFC-13)
CCl2F2
(CFC-12)
Typical Cross-section files
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