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Recent Developments in the Cologne Database for Molecular Spectroscopy, CDMS, and the Need for Further Laboratory Spec

Ninth Biennial HITRAN Conference, 26 – 28 June 2006, Harvard Smithsonian Center for Astrophysics, Cambridge, MA. Recent Developments in the Cologne Database for Molecular Spectroscopy, CDMS, and the Need for Further Laboratory Spectroscopy. Holger S. P. Müller MPIfR, Bonn, Germany

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Recent Developments in the Cologne Database for Molecular Spectroscopy, CDMS, and the Need for Further Laboratory Spec

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  1. Ninth Biennial HITRAN Conference, 26 – 28 June 2006, Harvard Smithsonian Center for Astrophysics, Cambridge, MA Recent Developments in the Cologne Database for Molecular Spectroscopy, CDMS, and the Need for Further Laboratory Spectroscopy Holger S. P. Müller MPIfR, Bonn, Germany I. Physikalisches Institut, Universität zu Köln, Germany

  2. Selected Terahertz Observatories ALMA ~ 2012 APEX running Herschel Space Obs. 2008 SOFIA ~ 2008

  3. Home "www.cdms.de" (alias)

  4. CDMS Catalog: Basic Facts • line lists for molecules of astrochemical and astrophysical interest • not restricted to observed species • separate entries for different molecules, isotopic species, vibrational states • entries created from fitting existing (laboratory) data • only such catalog publically available – besides that from JPL • entries for 378 species (up from 234 two years ago)– 181+ have been detected • ~ 5 – 10 new or updated entries each month • important source of spectroscopic information for many web tools

  5. What Do We Want from Laboratory Spectroscopists ? • experimental line lists – in particular also for IR data • evaluate uncertainties critically – and state them • electronic files can be helpful • publication of predictions not necessary for standard problems • in case of predictions for non-standard problems • – consider sufficient quantum number range • – provide info. on I, Sµ2, or A • – provide info. on Q (including treatment of spin-statistic)

  6. What Do We Want from Observers ? • which molecule needs attention • which isotopic species need consideration • some indications on the quantum number range • (including that for vibrations)

  7. What Do We Offer ? • transition frequencies with uncertainties • I @ 300 K (or selected other Ts) or Sµ2 or A • quantum numbers • Elower, gup etc. • background information on species

  8. documentation

  9. CO entry Explanations with link to further details Frequency (MHz) Uncertainty (MHz) Elower (cm–1) Quantum numbers Intensity (nm2MHz) Species tag gup

  10. search (default)

  11. Graphic Output for SO2 at 150K

  12. general: format

  13. fitting spectra

  14. examples

  15. molecules in space

  16. Beispiel: CH2 im ISM

  17. what‘s new ?

  18. Complex Molecules in the CDMS Catalog c-C2H4O c-C2H4NH c-H2C3O c-H2C3CH2 c-C6H4 C2H3NH2 C2H3OH C2H3CCH C3H3CN n-C3H7OH HC(O)CN NCC(O)NH2 NCHCCO glycolaldehyde ethylene glycol diethyl ether glycine species detected in ISM/CSS

  19. The Quest for Complex Molecules, e.g. CH2OHCHO is often hampered by U-lines, D. T. Halfen et al., ApJ 639 (2006) 237

  20. The U-line Issue • already many detected in surveys with IRAM 30 m, Odin, CSO etc. • desired line may be overlapped by U-line • (e.g. O2 @ 424763 MHz obs. with SWAS ?) • U-lines may be due to • high r or v lines of known compounds, e.g. CH3OH • isotopic species of known molecules, e.g. CH3OH • new, maybe exotic species

  21. The case of HC3N in CRL 618 Do we have to consider vibrational satellites as weed only? • – several states ≤ 1100 cm –1 1600 K • – plus 13C data • physical model of CRL 618 F. Wyrowski et al., ApJ586 (2003) 344 similar study on HC3N in CRL 618: J. R. Pardo et al., ApJ615 (2004) 495 vibrationally excited HC3N toward hot cores e.g. F. Wyrowski, A&A341 (1999) 882

  22. What do we need to know? Selected case studies • alcohols: CH3OH, C2H5OH, n,i-C3H7OH • ethers: CH3OCH3, C2H5OCH3, C2H5OC2H5 • sat. cyanides: CH3CN, C2H5CN, n,i-C3H7CN • cyanopolyynes: HC3N, HC5N, HC7N (CH3CHO, CH3OCHO)

  23. needed: υt ≥ 3; ν 2 THz available: υt≤ 4 (soon; new, unpubl. data from JPL) • CH3OH needed: υt ≥ 2; ν 1 THz available: υt≤ 2 (3 or 4), ν≤ 0.5 THz + FIR • 13CH3OH needed: υt ≥ 1; ν 1 THz available: υt≤ 1 (3), ν≤ 0.2 THz + FIR • CH318OH needed: υt ≤ 1; ν 1 THz available: υt= 0, just a few lines • CH317OH needed: υt = 0; ν 1 THz ? available: υt= 0 a few lines (?) • 13CH318OH needed: υt ≥ 1; ν 1 THz available: υt≤ 2, ν ≤ 0.5 THz + FIR • CH3OD Methanol, CH3OH, I

  24. needed: υt ≥ 1; ν 1 THz available: υt = 0, some ≤ 0.7 THz (+ unpubl. data from JPL) • CH2DOH needed: υt = 0; ν≤ 1 THz available: υt = 0, just a few lines (+ unpubl. OSU lines ?) • CHD2OH needed: υt = 0; ν≤ 1 THz available: υt= 0, just a few lines • CH2DOD needed: υt = 0; ν≤ 1 THz available: υt≤ 1, ν ≤ 0.18 THz (+ FIR ?) • CD3OH needed: υt = 0; ν≤ 1 THz available: υt ≤ 1, ν ≤ 0.9 THz (+ unpubl. FIR) • CD3OD Methanol, CH3OH, II also needed: 13CH2DOH, 13CH3OD, CHD2OD, υt = 0 ; ν≤ 1 THz

  25. Ethanol, C2H5OH (1 + 2 conf.: a + g±) • needed for C2H5OH: υt≥ 1; ν>> 1 THz • available for υt = 0: ν≤ 0.5 THz; soon more from JPL • available for υt > 0: some lines ≤ 60 GHz • needed for C2H5OH-13C1: υt≥ 0; ν>> 1 THz • available for υt = 0: some lines ≤ 60 GHz (in part from PhD thesis) • are 13C2, 18O, or D1 species needed ? (Far-) infrared data very useful at least for main isotopic species

  26. n,i-Propanol, C3H7OH (2 isom., several conf.) • needed: υt = 0; ν ≈ 0.x THz for 2 isom., lowest conf. • available: ν≤ 0.35 THz for Ga-conf. of n-isom. • more to come from OSU

  27. Butanol, C4H9OH (4 isomers . . .) not (urgently) needed

  28. needed: υt 1; ν 2 THz available: υt = 0; ν≤ 0.55 THz; some lines for higher υ • CH3OCH3 needed: υt ≥ 0; ν 1 THz available: υt = 0; some MW lines • CH3OCH3-13C1 Dimethyl ether, CH3OCH3 maybe not needed: 18O (?), 13C2, D1 (Far-) infrared data very useful at least for main isotopic species

  29. Ongoing investigations of CH3OCH3 • measurements at Köln and at JPL • main species: υ = 0 ready soon!? • higher υ to follow • 13C1: υ = 0 intended

  30. Ethyl methyl ether (EME) and diethyl ether (DEE) needed: υt ≥ 0; ν 1 THz available: υt= 0; ν≤ 0.35 THz; higher νin Köln (?) • EME needed: υt = 0; ν≈ 1 THz for aa-conf. available: υt= 0; ν≤ 0.35 THz for aa- and ag-conf. • DEE

  31. CH3CN needed: υ8≥ 3; ν≥ 1.5 THz available: υ8 = 2; ν≤ 1.3 THz available: υ = 0; ν≤ 0.6 THz υ4 = 1; ν≤ 0.46 THz υ8 = 2; ν≤ 80 GHz • CH3CN-13C1 needed: υ8≥ 2; ν≥ 1.5 THz in Sgr B2(N) Methyl cyanide, CH3CN also needed: 13C2, 15N, D1

  32. Ongoing investigations of CH3CN • measurements at Köln and at JPL • CH3CN: υ8≥ 3 • 13C1 : υ8 = 2 (?) • 15N: υ8 = 0 or 1 • 13C2 ?

  33. needed: υ13 + υ21 ≥ 2; ν ≈ 1 THz available: υ= 0; ν≤ 0.6 THz; soon: υ13 + υ21 = 1 • C2H5CN needed: υ13 + υ21 ≥ 1; ν ≈ 1 THz available: υ= 0, just a few lines • C2H5CN-13C1 needed: υ13 + υ21 ≥ 0; ν ≈ 1 THz available: nothing • C2H5CN-13C2 Ethyl cyanide, C2H5CN maybe not needed: 15N (?), 13C3, D1 (Far-) infrared data very useful at least for main isotopic species

  34. n,i-Propyl cyanide, C3H7CN • υ = 0; ν≤ 0.3 THz known for a- and g-conformers of n-isomer • just some MW lines known for conformers of i-isomer

  35. Cyanopolyynes • HC3N: FIR and IR data needed for many states & for 13C • HC5N: FIR and IR data needed – at least for main isotopic species • HC7N: FIR, maybe IR, data needed – at least for main isotopic species

  36. Acetaldehyde, CH3CHO needed: υt ≥ 0; ν 1 THz (?) available: υt≤ 4; ν≤ 0.25 THz + FIR new measurements at JPL • CH3CHO also needed: υt = 0 for 13C1, D1, 18O, . . . available: just a few lines each

  37. Available for methyl formate, CH3OCHO • CH3OCHO, υt = 0: ν≤ 0.6 THz • υt = 1: ν≤ 0.2 THz • CH3O13CHO, υt = 0: ν≤ 0.6 THz • CH3OCDO, υt = 0: ν≤ 0.4 THz (Far-) infrared data very useful at least for main isotopic species

  38. Rovibrational Transitions Available in the CDMS Catalog C3, ν2 C3O2, ν7 C2H2, ν5– ν4 CH3CCH, ν10, ν9 SO2, ν2 HC5N, ν7 species detected in ISM/CSM often lab. data needed or difficult to obtain for abundant species in (hot) ISM/CSS; e.g.: low bending modes of Cn, CnH, PAHs

  39. Acknowledgments • DFG; SFB 494 (2003 – 2005) • Prof. Karl Menten, MPIfR Bonn • Profs. S. Schlemmer & J. Stutzki, PH1, Köln • Drs. S. Thorwirth, D. Roth, F. Schlöder

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