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

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

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CDMS Catalog: Basic Facts line lists for molecules of astrochemical and astrophysical interest not restricted to observed species entries created from fitting existing (laboratory) data only such catalog publically available – besides that from JPL separate entries for different molecules, isotopic species, vibrational states 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

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, Sµ 2, or A – provide info. on Q (including treatment of spin-statistic)

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)

What Do We Offer ? transition frequencies with uncertainties 300 K (or selected other Ts) or Sµ 2 or A E lower, g up etc. quantum numbers background information on species

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CO entry Explanations with link to further detailsFrequency (MHz)Uncertainty (MHz)E lower (cm –1 ) g up Species tag Quantum numbers Intensity (nm 2 MHz)

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Graphic Output for SO 2 at 150 K

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fitting spectra

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molecules in space

Beispiel: CH 2 im ISM

what‘s new ?

Complex Molecules in the CDMS Catalog c-C 2 H 4 O c-C 2 H 4 NH c-H 2 C 3 O c-H 2 C 3 CH 2 c-C 6 H 4 C 2 H 3 NH 2 C 2 H 3 OH C 2 H 3 CCH C 3 H 3 CN n-C 3 H 7 OH species detected in ISM/CSS glycolaldehyde ethylene glycol diethyl ether glycine HC(O)CN NCC(O)NH 2 NCHCCO

The Quest for Complex Molecules, e.g. CH 2 OHCHO is often hampered by U-lines, D. T. Halfen et al., ApJ 639 (2006) 237

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. O MHz obs. with SWAS ?) U-lines may be due to – high r or v lines of known compounds, e.g. CH 3 OH – isotopic species of known molecules, e.g. CH 3 OH – new, maybe exotic species

Do we have to consider vibrational satellites as weed only ? The case of HC 3 N in CRL 618 – several states ≤ 1100 cm –1  1600 K – plus 13 C data  physical model of CRL 618 F. Wyrowski et al., ApJ 586 (2003) 344 similar study on HC 3 N in CRL 618: J. R. Pardo et al., ApJ 615 (2004) 495 vibrationally excited HC 3 N toward hot cores e.g. F. Wyrowski, A&A 341 (1999) 882

What do we need to know ? Selected case studies alcohols: CH 3 OH, C 2 H 5 OH, n,i-C 3 H 7 OH ethers: CH 3 OCH 3, C 2 H 5 OCH 3, C 2 H 5 OC 2 H 5 sat. cyanides: CH 3 CN, C 2 H 5 CN, n,i-C 3 H 7 CN (CH 3 CHO, CH 3 OCHO) cyanopolyynes: HC 3 N, HC 5 N, HC 7 N

Methanol, CH 3 OH, I CH 3 OH needed: υ t ≥ 3; ν  2 THz available: υ t ≤ 4 (soon; new, unpubl. data from JPL) 13 CH 3 OH needed: υ t ≥ 2; ν  1 THz available: υ t ≤ 2 (3 or 4), ν ≤ 0.5 THz + FIR CH 3 18 OH needed: υ t ≥ 1; ν  1 THz available: υ t ≤ 1 (3), ν ≤ 0.2 THz + FIR CH 3 17 OH needed: υ t ≤ 1; ν  1 THz available: υ t = 0, just a few lines 13 CH 3 18 OH needed: υ t = 0; ν  1 THz ? available: υ t = 0 a few lines (?) CH 3 OD needed: υ t ≥ 1; ν  1 THz available: υ t ≤ 2, ν ≤ 0.5 THz + FIR

Methanol, CH 3 OH, II CH 2 DOH needed: υ t ≥ 1; ν  1 THz available: υ t = 0, some ≤ 0.7 THz (+ unpubl. data from JPL) CHD 2 OH needed: υ t = 0; ν ≤ 1 THz available: υ t = 0, just a few lines (+ unpubl. OSU lines ?) CH 2 DOD needed: υ t = 0; ν ≤ 1 THz available: υ t = 0, just a few lines CD 3 OH needed: υ t = 0; ν ≤ 1 THz available: υ t ≤ 1, ν ≤ 0.18 THz (+ FIR ?) CD 3 OD needed: υ t = 0; ν ≤ 1 THz available: υ t ≤ 1, ν ≤ 0.9 THz (+ unpubl. FIR) also needed: 13 CH 2 DOH, 13 CH 3 OD, CHD 2 OD, υ t = 0 ; ν ≤ 1 THz

Ethanol, C 2 H 5 OH (1 + 2 conf.: a + g±) needed for C 2 H 5 OH: υ t ≥ 1; ν >> 1 THz available for υ t = 0: ν ≤ 0.5 THz; soon more from JPL available for υ t > 0: some lines ≤ 60 GHz needed for C 2 H 5 OH- 13 C 1 : υ t ≥ 0; ν >> 1 THz available for υ t = 0: some lines ≤ 60 GHz (in part from PhD thesis) are 13 C 2, 18 O, or D 1 species needed ? (Far-) infrared data very useful at least for main isotopic species

n,i-Propanol, C 3 H 7 OH (2 isom., several conf.) needed: υ t = 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

Butanol, C 4 H 9 OH (4 isomers...) not (urgently) needed

Dimethyl ether, CH 3 OCH 3 CH 3 OCH 3 needed: υ t  1; ν  2 THz available: υ t = 0; ν ≤ 0.55 THz; some lines for higher υ CH 3 OCH C 1 needed: υ t ≥ 0; ν  1 THz available: υ t = 0; some MW lines maybe not needed: 18 O (?), 13 C 2, D 1 (Far-) infrared data very useful at least for main isotopic species

Ongoing investigations of CH 3 OCH 3 measurements at Köln and at JPL main species: υ = 0 ready soon !? higher υ to follow 13 C 1 : υ = 0 intended

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

Methyl cyanide, CH 3 CN in Sgr B2(N) CH 3 CN needed: υ 8 ≥ 3; ν ≥ 1.5 THz available: υ 8 = 2; ν ≤ 1.3 THz υ 4 = 1; ν ≤ 0.46 THz CH 3 CN- 13 C 1 needed: υ 8 ≥ 2; ν ≥ 1.5 THz available: υ = 0; ν ≤ 0.6 THz υ 8 = 2; ν ≤ 80 GHz also needed: 13 C 2, 15 N, D 1

Ongoing investigations of CH 3 CN measurements at Köln and at JPL CH 3 CN: υ 8 ≥ 3 13 C 1 : υ 8 = 2 (?) 15 N: υ 8 = 0 or 1 13 C 2 ?

Ethyl cyanide, C 2 H 5 CN C 2 H 5 CN needed: υ 13 + υ 21 ≥ 2; ν ≈ 1 THz available: υ = 0; ν ≤ 0.6 THz; soon: υ 13 + υ 21 = 1 C 2 H 5 CN- 13 C 1 needed: υ 13 + υ 21 ≥ 1; ν ≈ 1 THz available: υ = 0, just a few lines C 2 H 5 CN- 13 C 2 needed: υ 13 + υ 21 ≥ 0; ν ≈ 1 THz available: nothing maybe not needed: 15 N (?), 13 C 3, D 1 (Far-) infrared data very useful at least for main isotopic species

n,i-Propyl cyanide, C 3 H 7 CN 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

Cyanopolyynes HC 3 N: FIR and IR data needed for many states & for 13 C HC 5 N: FIR and IR data needed – at least for main isotopic species HC 7 N: FIR, maybe IR, data needed – at least for main isotopic species

Acetaldehyde, CH 3 CHO CH 3 CHO needed: υ t ≥ 0; ν  1 THz (?) available: υ t ≤ 4; ν ≤ 0.25 THz + FIR new measurements at JPL also needed: υ t = 0 for 13 C 1, D 1, 18 O,... available: just a few lines each

Available for methyl formate, CH 3 OCHO CH 3 OCHO, υ t = 0: ν ≤ 0.6 THz υ t = 1: ν ≤ 0.2 THz CH 3 O 13 CHO, υ t = 0: ν ≤ 0.6 THz CH 3 OCDO, υ t = 0: ν ≤ 0.4 THz (Far-) infrared data very useful at least for main isotopic species

Rovibrational Transitions Available in the CDMS Catalog C 3, ν 2 C 3 O 2, ν 7 C 2 H 2, ν 5 – ν 4 often lab. data needed or difficult to obtain for abundant species in (hot) ISM/CSS; e.g.: low bending modes of C n, C n H, PAHs species detected in ISM/CSM CH 3 CCH, ν 10, ν 9 SO 2, ν 2 HC 5 N, ν 7

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