1 laurence s. rothman harvard-smithsonian center for astrophysics atomic and molecular physics...
DESCRIPTION
3 HITRAN Line-by-line Parameters 160-character total Parameter Field size Definition Mol I2 Molecule number Iso I1 Isotopologue no.(1 = most abundant, 2 = second most abundant, …) ν if F12.6 Transition wavenumber in vacuum [cm -1 ] S if E10.3 Intensity [cm -1 /(molecule∙cm K] A if E10.3 Einstein A-coefficient [s -1 ] γ air F5.4 Air-broadened half-width (HWHM) [cm K] γ self F5.4 Self-broadened half-width (HWHM) [cm K] E″ F10.4 Lower-state energy [cm -1 ] n air F4.2 Temperature-dependence coefficient of γ air δ air F8.6 Air pressure-induced shift [cm K] v′, v″ 2A15 Upper and Lower “global” quanta q′, q″ 2A15 Upper and Lower “local” quanta ierr 6I1 Uncertainty indices for ν if, S if, γ air, γ self, n air, δ air iref 6I2 Reference pointers for ν if, S if, γ air, γ self, n air, δ air * A1 Flag for line-coupling algorithm g′, g″ 2F7.1 Upper and Lower statistical weightsTRANSCRIPT
1
Laurence S. RothmanLaurence S. RothmanHarvard-Smithsonian Center for Astrophysics
Atomic and Molecular Physics DivisionCambridge MA 02138, USA
6060thth OSU Symposium on OSU Symposium onMolecular SpectroscopyMolecular Spectroscopy
Columbus OHColumbus OH20-24 June 200520-24 June 2005
New Edition of the HITRANNew Edition of the HITRANSpectroscopic CompilationSpectroscopic Compilation
2Level 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
SupplementalSupplemental
Cross-sections
Alternate
HITRAN(line-transition
parameters)
IRCross-
sections
AerosolRefractive
Indices
LineCoupling
CO2 data
UV
3
HITRAN Line-by-line ParametersHITRAN Line-by-line Parameters
160-character total160-character total
ParameterParameter Field sizeField size DefinitionDefinitionMol I2 Molecule numberIso 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” quantaq′, q″ 2A15 Upper and Lower “local” quantaierr 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 algorithmg′, g″ 2F7.1 Upper and Lower statistical weights
4
Diatomics in HITRANDiatomics in HITRAN
NO+ (NO cation)
N2 (nitrogen)
BandsMolecule
ClO (chlorine monoxide)
HI(hydrogen iodide)
HBr(hydrogen bromide)
HCl(hydrogen chloride)
HF(hydrogen fluoride)
OH (hydroxyl radical)
NO (nitric oxide)
3O2 (oxygen)
0-0, 1-1, 1-0, 2-1, 2-0, 3-1, 3-0, 4-1CO(carbon monoxide)
# of Isotopo-logues
6
1 3g ga X 3 3
g gX X 1 3g gb X
3 2 2i iX X 0,1,2,3v 0,1,2,.....v
3 2 2i iX X 0,1,2,3v 0,1,2,.....v
1
2
2
1
2
1
1
0-0, 1-1, 1-0, 2-1, 2-0, 3-0
1-0
0-0, 1-1, 1-0, 2-1, 2-0, 3-1, 3-0, 4-0
0-0, 1-1, 1-0, 2-1, 2-0, 3-1, 3-0, 4-1, 4-0
2 2i iX X 0-0, 1-0
0-0, 1-1, 1-0, 2-1, 2-0, 3-1, 3-0, 4-0, 5-0
1-0, 2-1, 3-2, 4-3, 5-4, 6-5
5
Triatomics in HITRANTriatomics in HITRAN
HOBr (hydrobromous acid)
HO2 (hydroperoxyl radical)
H2S (hydrogen sulfide)
HCN (hydrogen cyanide)
HOCl (hypochlorous acid)
OCS (carbonyl sulfide)
NO2 (nitrogen dioxide)
Molecule
SO2 (sulfur dioxide)
N2O (nitrous oxide)
O3 (ozone)
CO2 (carbon dioxide)
H2O (water)
Bands
# of Isotopo-logues
6
8
5
1
2
5
2
1
5
2
3
3
156 bands, from 0 to 25232 cm-1
324 bands, from 442 to 12783 cm-1
92 bands, from 0 to 4061 cm-1
114 bands, from 0 to 7797 cm-1
8 bands, from 0 to 4093 cm-1
12 bands, from 0 to 3075 cm-1
51 bands, from 0 to 4119 cm-1
000-000, 001-001, ν1, ν3, from 1 to 3800 cm-1
18 bands, from 0 to 3424 cm-1
14 bands, from 2 to 4257 cm-1
000-000, ν3, ν2, ν1, from 0 to 3676 cm-1
000-000, from 0 to 316 cm-1
6
More Molecules in HITRANMore Molecules in HITRAN
COF2
(carbonyl fluoride)
PH3
(phosphine)
C2H2
(acetylene)
H2O2
(hydrogen peroxide)
H2CO(formaldehyde)
NH3
(ammonia)
Tetratomics
SF6
(sulfur hexafluoride)
C2H6
(ethane)
CH3OH(methanol)
C2H4
(ethylene)
Big onesPentatomicsCH4
(methane)
HNO3
(nitric acid)
CH3Cl
(methyl chloride)
HCOOH(formic acid)
ClONO2
(chlorine nitrate)
7
Major updatesMajor updatesH2O: ν, S• 0-800 cm-1 – calculations of L. Coudert et al• 500-8000 cm-1 – observations of R.A. Toth• 9250-9600, 11400-12895, 13184-25000 cm-1 – observations of Mérienne, Coheur, et al γair , δair – algorithm of D. Jacquemart et al
CO2: ν, S• Calculations of S. Tashkun et al• 2-µm region – observations of C. Miller and L.R. Brown• Many new high-resolution observations
O3: ν, S• 49 bands 600-2400 cm-1 – based on MIPAS database• 14-µm region with associated hot bands – Wagner et al γair , γself , nair , δair – fitting by M.A.H. Smith et al
8
Major updatesMajor updatesN2O: ν, S• ν2 – observations of J. Johns• 10-µm region – observations of Daumont et al• 500-7500 cm-1 – observations of R.A. Toth γair , γself , nair , δair – polynomial fitting
CO: S• overtones – Brault et al; Sung and Varanasi γair , γself , nair , δair – polynomial fitting
CH4: ν, S• 4800-9200 cm-1 – observations and analysis of L.R. Brown
“Trace” species: NO, NO2, HNO3, OCS, HCN, H2S, HCOOH, CH3OH…
9
SS2843, HNO3 Retrieved from three different bands, HITRAN 2000
0
10
20
30
40
0 5 10 15volume mixing ratio (ppb by volume)
altit
ude
(km
)
870 cm-11330 cm-11700 cm-1
SS2843: Arctic Occultation measured by ACE, late February 2004(C. Boone and P. Bernath, U. Waterloo, private communication 2004)
Consistency of Retrievals using three Different BandsConsistency of Retrievals using three Different Bands
10
SS2843, HNO3 Retrieved from three different bands, HITRAN 2004
05
10152025303540
0 5 10 15volume mixing ratio (ppb by volume)
altit
ude
(km
)
870 cm-11330 cm-11700 cm-1
Improvement of Consistency using HITRAN 2004Improvement of Consistency using HITRAN 2004
11
Global Spectral ConsistencyGlobal Spectral ConsistencyLaboratory Intercomparison of Ozone BandsLaboratory Intercomparison of Ozone Bands
10-10-µm band and UV 300-350nm (Huggins bands)µm band and UV 300-350nm (Huggins bands)B. Picquet-Varrault et al, B. Picquet-Varrault et al, J.Phys.Chem.J.Phys.Chem. A 109, A 109, 1008-141008-14 (2005) (2005)
Agreement ~ 1.5% with HITRAN2000Agreement ~ 1.5% with HITRAN2000Difference ~5.5% with HITRAN2004Difference ~5.5% with HITRAN2004
4.8-4.8-µm band and Visible 515-715nm (Chappuis band)µm band and Visible 515-715nm (Chappuis band)D.G. Dufour et al, D.G. Dufour et al, in preparationin preparation (2005) (2005)
Difference ~3% with HITRAN2000Difference ~3% with HITRAN2000Agreement ~0.1% with HITRAN2004Agreement ~0.1% with HITRAN2004
Conclusions or Possible ExplanationsConclusions or Possible Explanations► ► 4.8-4.8-µm and µm and 10-10-µm band intensities are inconsistentµm band intensities are inconsistent
► ► Chappuis cross-sections are too lowChappuis cross-sections are too low► ► Huggins cross-sections are too highHuggins cross-sections are too high
► ► All bands have problems at this level of accuracyAll bands have problems at this level of accuracy► ► Further studies are required to resolve this issue!Further studies are required to resolve this issue!
12
Summary of HITRAN 2004Summary of HITRAN 2004
HITRAN line-by-line portionHITRAN line-by-line portion ● 39 molecules, 93 isotopologues ● 39 molecules, 93 isotopologues ● 1,734,469 transitions (274 Mbytes) ● 1,734,469 transitions (274 Mbytes)
HITRAN IR Cross-sectionsHITRAN IR Cross-sections ● 30 molecules ● 30 molecules ● 860 temperature-temperature sets (153 Mbytes) ● 860 temperature-temperature sets (153 Mbytes)
http://cfa-www.harvard.edu/HITRANhttp://cfa-www.harvard.edu/HITRAN
13
14
C2F
6
(CFC
-116
)C
Cl 4
CC
l 3F(C
FC-1
1)
15
CC
lF3
(CFC
-13)
CC
l 2F2
(CFC
-12)
CF 4
(CFC
-14)
SF6
16
CH
3C(O
)OO
NO
2
(PA
N)
CC
lF2C
F 2C
HC
lF(H
CFC
-225
cb)