ASSESSMENT OF SPECTROSCOPIC DATABASE ARCHIVES FOR PLANETARY ATMOSPHERE STUDIES N. Jacquinet-Husson, N.A. Scott, A. Ch é din, R. Armante Laboratoire de M é t é orologie Dynamique, Ecole Polytechnique, Palaiseau, France Phone CLASSES OF SOLAR SYSTEM MAIN COMPONENTS (non exhaustive lists) ATMOSPHERES OBJECT H 2 -He atmospheres JUPITER H 2, He, CH 4, C 2 H 2, C 2 H 6, C 2 H 4, H 2 O, C 4 H 2, C 6 H 6 of the giant planets C 6 H 6, C 3 H 4, NH 3, PH 3, GeH 4, CO, AsH 3, CO 2,… SATURN H 2, He, CH 4, C 2 H 2, C 2 H 6, C 3 H 4,CH 3, C 3 H 8, NH 3, PH 3, GeH 4, H 2 O, AsH 3,..… URANUS H 2, He, CH 4, NEPTUNE H 2, He, CH 4, C 2 H 4, C 2 H 2, H 2 S(?), NH 3 (?), CH 3, ……………… Terrestrial CO 2 VENUS CO 2, N 2, SO 2, H 2 SO 4, CO, O, N 2, O 3, atmospheres HCl, HF, Ne, H 2 S, OCS, H, H 2, He FeCl 3 (?), H 2 O, O 2, Cl, ClO, ClO 2, COCl,.. MARS CO 2, N 2, Ar, O 2, H 2 O, CO, H 2 O, O 3, OH, HO 2, H, D, HDO, Ar, Ne, Kr, Xe, … N 2 atmospheres TITAN N 2, CH 4, O 2, Ar, CO, C 2 H 6, C 3 H 8, H 2 O, CO, CO 2, C 2 H 4, NH 3, HCN, C 2 N 2, HC 3 N, CH 3 CN, C 4 H 2, CH 2 CCH 2, …. EARTH N 2, O 2, Ar, H 2 O, CO 2, O 3, N 2 O, CH 4, NO, SO 2, NO 2, HNO 3, OCS, NH 3, HCN, H 2 CO, … PLUTO N 2, CO, CH 4, ….. TRITON N 2, CO, CH 4, Volcanic IO SO 2, … Exospheres MOON Na, K, ….. MERCURY Na, K, …… Comae COMETS H 2 O, CH 4, CO, CO 2, CH 3 OH, ….. COMPOSITION OF THE ATMOSPHERES AROUND SOLAR SYSTEM OBJECTS SPECTROSCOPIC DATABASES FOR ATMOSPHERIC REMOTE SENSING AND INTERSTELLAR AND CIRCUMSTELLAR STUDIES CURRENT MAINLY INFRARED PUBLIC WEB ACCESSIBLE DATABASES Database Summarized Contents Spectral Range # Species # Isotopes # Transitions (cm -1 ) (individual lines) HITRAN-04 (High Resolution Transmission) 3 components - Individual line parameters 0.0 to 25, ,734,469 (terrestrial) - Absorption cross-sections IR et UV - Refractive indices of aerosols GEISA-03 3 sub-databases (Gestion et Etude des Informations - Individual line parameters 0.0 to 35, ,668,371 Spectroscopiques Atmosphériques) (terrestrial and planetary) - Absorption cross-sections IR et UV - Aerosols CURRENT MAINLY MICROWAVE PUBLIC WEB ACCESSIBLE DATABASES Database Summarized Contents Spectral Range # species # transitions (cm -1 ) JPL Catalog - Molecules 0 to ,664,111 (Jet Propulsion Laboratory Catalog) - Radicals - Atoms (terrestrial and astrophysics) CDMS (Cologne Database for Molecular - Molecules 0 to ~ 2,000,000 Spectroscopy) - Radicals - Atoms (astrophysics) OTHER SPECTROSCOPIC DATABASES OF INTEREST MAINLY INFRARED * HITEMP (High temperature database of HITRAN) * MIPAS (Michelson Interferometer for Passive Atmospheric Sounding) * ATMOS (Atmospheric Trace Molecule Spectroscopy) * SAO (The Smithonian Astrophysical Observatory Database SAO92) MAINLY MICROWAWE * NIST (National Institute of Standard and Technology Physical Reference data) 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 transitions listed in different catalogs, unlike a merged spectral line catalog ; * does not contain any spectral parameters H 2 O CO O N 2 O CO CH O NO SO NO NH PH HNO OH HF HCl HBr HI ClO OCS H 2 CO O HITRAN specific 2 NO+ HITRAN specific 1206 C 2 H CH 3 D isotope of CH4 C 2 H C 2 H GeH GEISA specific HCN C 3 H GEISA specific C 2 N GEISA specific C 4 H GEISA specific HC 3 N 2027 GEISA specific HOCl N CH 3 Cl H 2 O H2S HCOOH COF SF Supl. C 3 H GEISA specific HO ClONO Supl. HOBr HITRAN specific 4358 CH3OH HITRAN specific Molecule GEISA-03 HITRAN-04 # lines # lines # lines #l ines SUMMARIZED CONTENTS OF HITRAN-04 AND GEISA-03 INDIVIDUAL LINE LISTS Supl.: Molecular species relegated to the supplemental directory of HITRAN REFERENCES L.S. Rothman et al. JQSRT 96 (2005) N. Jacquinet-Husson et al. JQSRT 95 (2005) and Proc. of the 13th international study conference (ITSC-13), Sainte-Ad è le, Canada, 28 Oct-4 Nov. 2003)

CONCLUDING COMMENTS STATUS OF MOLECULES OF INTEREST FOR EARTH RADIATIVE TRANSFER MODELLING METOP/IASI Project (600 – 3000 cm -1 ) 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 Parameter ID Meaning, Units, Comments M Molecule number [ HITRAN chronological assignment] I Isotopologue number [Ordering within a molecule by terrestrial abundance] ν Vacuum wavenumber cm -1 S Intensity cm -1 / (molecule·cm -2 ) at standard 296K A Einstein A-coefficient s -1 γ air Air-broadened half-width (HWHM) at 296K cm -1 atm -1 γ self Self-broadened half-width (HWHM) at 296K cm -1 atm -1 E’’ Lower-state energy cm -1 n air Temperature-dependence exponent for γair unitless [γ air (T) = γ air (T 0 )×(T 0 /T) nair ] δ air Air pressure-induced line shift cm -1 atm -1 at 296K V’ Upper-state “global” quanta V” Lower-state “global” quanta Q’ Upper-state “local” quanta Q’’ Lower-state “local” quanta I err Uncertainty indices [Accuracy for 6 critical parameters (ν, S, γ air, γ self, n air, δ air )] I ref Reference indices [References for 6 critical parameters (ν, S, γ air, γ self, n air, δ air )] * Flag Availability of program and data for the case of line mixing g’ Statistical weight of the upper state g’’ Statistical weight of the lower state Parameter ID Meaning, Units, Comments A Wavenumber (cm -1 ) of the line B Intensity of the line in (cm -1 /(molecule.cm -2 ) at 296K C Air broadening pressure halfwidth (HWHM) (cm -1 atm- 1 ) at 296K D Energy of the lower transition level (cm -1 ) E Transition quantum identifications for the lower and upper state of the transition F Temperature dependence coefficient n of the air broadening halfwidth G Identification code for isotope as in GEISA I Identification code for molecule as in GEISA J Internal GEISA code for the data identification (For inter-compatibility with HITRAN) K Molecule number as in HITRAN L Isotope number (1=most abundant. 2= second…etc) as in HITRAN M Transition probability (in debye 2 ) N Self broadening pressure halfwidth (HWHM) (cm -1 atm -1 ) at 296K (for water) O Air pressure shift of the line transition (cm -1 atm -1 ) at 296K P Accuracy indices for frequency, intensity and halfwidth Q 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 -1 atm -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 -1 atm -1 ) at 296K R‘ Estimated accuracy on the temperature dependence coefficient n of the air pressure shift (Especially dedicated to Water Molecule) N‘ Estimated accuracy on the self broadened (HWHM) (cm -1 atm -1 ) at 296K (for water) S Temperature dependence coefficient n of the self broadening halfwidth (for water) S‘ Estimated accuracy on the temperature dependence coefficient n of the self broadening halfwidth (for water) T Self pressure shift of the line transition (cm -1 atm -1 ) at 296K (for water) T‘ Estimated accuracy on the self pressure shift of the line transition (cm -1 atm -1 ) at 296K (for water) U Temperature dependence coefficient n of the self pressure shift (for water) U‘ Estimated accuracy on the temperature dependence coefficient n of the self pressure shift (for water) PARAMETERS FOR LINE-BY-LINE TRANSITIONS CHARACTERIZATION IN HITRAN-04 IN GEISA-03 Positions cm -1 Pressure-induced shifts cm -1 Line intensities1 to 10% Lower states energies  ½% Pressure-broadening widths 1 to 20 % Temperature dependence of widths10 to 40% From Linda R. Brown ACCURACIES REQUIRED FOR MANY APPLICATIONS IN ASTRONOMY (0.7 to 1000 μm to 10 cm -1 ) Wavenumbers: – 1.0 cm -1 Pressure-induced shifts: cm -1 Line intensities: 1 to 10% Lower states energies:  ½% Pressure-broadening widths: 1 to 20 % Temperature dependence of widths: 10 to 40% From Linda R. Brown ACCURACIES REQUIRED FOR MANY APPLICATIONS IN ASTRONOMIE (0.7 to 1000 μm) SPECTROSCOPIE AND PLANETARY ATMOSPHERES STUDIES Laboratory C 2 H 2 spectrum (Mandin and Dana, 1999) Infrared emission of URANUS stratosphere showing C 2 H 2 lines From C. Camy-Peyret MOLECULELINE POSITIONS LINE INTENSITIES LINE BROADENING LINE MIXING CONTINUUMCROSS- SECTIONS WATER1111 CO 2 YY2Y O3O3 311 CH COYYY N2ON2O??22 HNO O 2 & N 2 collision Induced spectrum Y CFC’s, HCFC’s, N 2 O 5 Y From IASI (Infrared Atmospheric Sounding Interferometer) 14th Working group Meeting (METOP: Meteorological Operational Satellite) 1: parameters that need to be improved; 2: 2nd priority; 3: 3d priority; Y: no problems clearly identified; ?: the databases have to be checked I INFRARED LABORATORY SPECTROSCOPY: EXAMPLES OF RECENT AND PRESENT EFFORTS H2O: L.H. Coudert et al. Extensive experimental and theoretical investigation LISA, LPMAA L.R. Brown et al. Line mixing at 6 μm JPL R.A. Toth et al. Air broadening as a function of T (696 – 2163 cm -1 ) CO2: R.A. Toth et al. Self-broadened widths and shifts JPL Line strengths (4550 – 7000 cm -1 ) CH4: A. Predoi-Cross et al. Self broadening & pressure shifting (4100 – 4635 cm -1 ) Lethbridge Univ. Air-broadening coefficients (widths and shifts) (4100 – 4635 cm -1 ) A. Nikitin et al. Line strengths (4100 – 4800) cm -1 L.R. Brown et al. Line strengths and self broadening JPL CH3D: A. Nikitin et al. Analysis (3300 – 3700 cm -1 ) LTS C2H4 : V. Morozhenko et al. Band at 10 μm Inst. Of Semiconductor Phys. Ukraine 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 CH3CN: I. Kleiner et al. For Titan Atmosphere LISA Collisional absorption line-shapes: J.M. Hartmann for N 2 O, CO 2, CH 4, O 2 LISA SF 5 CF 3: C.P. Rinsland 520 – 6500 cm -1 NASA/LANGLEY