Holger S. P. Müller, Jürgen Stutzki, Stephan Schlemmer I. Physikalisches Institut Universität zu Köln Cologne, Germany The Cologne Database for Molecular Spectroscopy, CDMS, in Times of Herschel, SOFIA and ALMA 64th International Symposium on Molecular Spectroscopy; WH07

Overview I. Introduction II. The CDMS IV. Considerations for Herschel and SOFIA V. Considerations for ALMA III. Other Resources

Selected Terahertz Observatories APEX running ≤ 1.5 THz ~ 5100 m SOFIA, ~ 2010, ~ 3 THz ALMA ~ 2012 ≤ 0.72 THz ~ 5100 m Herschel Space Obs., running, ≤ 2 (5) THz

The Transmissivity of the Atmosphere 3135 m 5612 m ~ m H 2 O is the main absorber

Detection of CF + toward the Orion Bar CF + J = 3 – 2 APEX CF + J = 2 – 1 IRAM 30m CF + J = 1 – 0 IRAM 30m D. A. Neufeld et al., Astron. Astrophys. 454 (2006) L37 Rest frequencies required for line identification ! Also for extragalactic CO observations !

CDMS Main Page Please bookmark as Short-cut to CDMS main page:

CDMS catalog: basic facts  line lists of rotational spectra for molecules of interest in space  Hamiltonian model based on experimental data  520 different species; 242 detected in ISM or CSE  separate entries for isotopologues and vibrational states  ~ 1000 users each month  included in many advanced astronomy tools, e.g. for Herschel  ~ 5−10 new entries each month

General

Entries Species tag.: mw5# Name/FormulaDocumentation MHz Entry cm –1

Entries Based on Laboratory Data, e. g., CO, v = 1 Important: appropriate uncertainties J"frequencyunc.o–c – – – – – B (66) D × (71) H × (145) The Data The Spectroscopic Parameters R. Gendriesch et al., A&A 497 (2009) 927

Issues Around Experimental Uncertainties  The 12th commandment: Thou shalt not scale your parameter uncertainties with the rms error. − reasons for rms error < 1: small data set; systematic errors (calibration); etc. − reasons for rms error > 1: wrong model, e.g. missing parameter; etc.  Measure calibration lines if you are uncertain how well you can do. − Lab: CO, H 2 CO, CH 3 CCH, CH 3 CN, OCS, SO 2, etc. − Astro: dito, (CCH soon), HCN, HCO +, N 2 H +, HC 3 N, HC 5 N, etc.

CO entry Explanations with link to further detailsFrequency (MHz)Uncertainty (MHz)E lower (cm –1 )g up Species tagQuantum numbersIntensity (nm 2 MHz)

Example for a documentation Lots of information on entry: source of data information on molecule caveat(s) links to special data (hfs) etc.

search (default)

Graphic Output for SO 2 at 150 K

What’s New

Molecules in Space

H 3 + in ISM

fitting spectra

examples

Other Databases  JPL catalog: atmospheric and astrophysical species; WH09, B. J. Drouin & J. C. Pearson  HITRAN: atmospheric species; RI01, L. S. Rothman & I. E. Gordon  NIST Rec. Rest Frequencies: astrophysical species, observed lines only (F. J. Lovas); peculiar uncertainties  SLAIM: F. J. Lovas’ extension of NIST RRF; via splatalogue; peculiar uncertainties

Examples for 3rd Level Resources  CASSIS: Adam Walters et al.; CDMS + JPL + astro tools  splatalogue: under construction; CDMS, JPL, NIST RRF, SLAIM, Recomb. often many options for one species The 3rd level needs the 2nd and 1st as the 2nd needs the 1st (the original lab work). Note: Consolidation is not always a simple task ! Newest entry ? Most experimental data ? Highest quantum numbers or frequencies ?

Considerations for Herschel and SOFIA

Molecular Lines at Terahertz Frequencies atmospheric transmission / % CSO line survey of Orion-KL, C. Comito et al, ApJS 156 (2005) 127  167

Detail of the Interstellar Carbon Cycle CH 3 + CH 2 + HCO + CH 2 CH C CO CH + C+C+ CO + millimeter lines (>) submillimeter lines terahertz lines H2H2 H2H2 H H H e e e e e, ν e H3+H3+ ν ν ν ν H, ν OH O He + O2O2 e, S H2H2 H 2, H 2 * H2*H2* ν, C + OH adopted from Sternberg & Dalgarno, 1995

Probing Cold CH 2 in the THz Region toward Sgr B2 E. T. Polehampton et al., A&A 431 (2005) 203 (analyzing ISO data) CH 2 Π ½, J = 1.5 – THz o-CH 2, 1 11 – THz p-CH 2, 2 12 – THz o-CH 2, 3 13 – THz

Detection of 13 CH + J = 1 − 0 toward G10.6−0.4 with the CSO E. Falgarone et al., ApJ 634 (2005) L149 CH 3 OH 13 CH + no accurate 13 CH + lab data  no kinematic information

CO, J = 13 − THz, Detected with APEX Hot core in OMC-1 near or at interface between HII and compact mol. gas Hot gas component (300 – 500K) at vertex of system of outflows. CO 13  12 M. C. Wiedner et al., A&A 454 (2006) L33

Light Hydride Species AH n in the CDMS Catalog  H 2 D +, HD 2 +, HeH +, NeH +, ArH +  BH, CH, CH +, CH 2, CH 2 D +, CH 3 D, 13 CH 3 D  NH, ND, NH 2, NH 3, OH +, OH −, D 2 O, H 3 O +, H 2 DO +  PH, PH 2, PH 3, SH −, SH +, H 2 S  NaH, MgH, KH, CuH, ZnH plus more to come detected in ISM/CSE; several isotopologs

(Possible) Data Needs  desired species: CH +, 13 CH +, CD + ! 13 CH 2, CHD CH 2 +, NH 2 +, H 2 O + ?  (interfering) species: CH 3 OH isotopologs other "weeds" mostly as for ALMA mostly v = 0 & main isotopolog maybe higher frequencies on occasion

Considerations for ALMA

The Purported Detection of Glycine Sgr B2(N-LMH) Orion-KL W51 e1/e2 Kuan et al., ApJ 593 (2005) 848; (plus other lines)

Problems with the Purported Glycine Detection  many line overlaps; e.g (left line) with CH 3 CH 2 CN, v 13 = 1 a (right line) with CH 3 13 CH 2 CN b  many lines are "missing" (too weak)  purported abundances too high a) Snyder et al., ApJ 619 (2005) 914; adopted from Nummelin et al. ApJS 117 (1998) 427 b) HSPM, CDMS Sgr B2(N-LMH)

A Solution for Single Dish Radio Telescopes Unbiased Molecular Line Surveys in large frequency windows

Detection of a Complex Organic Molecule: Aminoacetonitrile  H 2 NCH 2 CN (a likely precursor of glycine, H 2 NCH 2 COOH) A. Belloche et al., Astron. Astrophys. 482 (2008) 179 IRAM 30m PdBI, ATCA

 C 2 H 3 CN, v = 0, + 13 C, + 15 N H. S. P. Müller et al., J. Mol. Spectrosc. 251 (2008) 319 Detection of 13 C-Vinyl Cyanide

HNCO in Sgr B2(N) v = 0, v 5 = 1 (831 K), v 6 = 1 (944 K), v 4 = 1 (1117 K) previously in G : Wyrowski et al; A&A 381 (1999) 882

The Blessing and the Curse of ALMA  very high sensitivity & very high spatial resolution  much rarer species may be seen e.g. more complex molecules but interfering species as well ! (Weeds; molecules with many lines in star-forming region.)

The Weeds Issue  Examples: CH 3 OH, CH 3 CN, C 2 H 3 CN, C 2 H 5 CN, HC 3 N, CH 3 OCH 3, CH 3 C(O)CH 3, CH 3 OCHO, SO 2 − main isotopolog, v = 0 generally in good or fairly good shape − minor isotopologs, v = 0 good or reasonable for several species; more data to come − main isotopolog, excited states good or reasonable for some species; more data to come; tedious, but important: C 2 H 5 CN − minor isotopologs, exited states in good shape only rarely; data probably needed for some species, especially 13 C

Acknowledgments  DFG (Deutsche Forschungsgemeinschaft) → 2006  BMBF (Bundesministerium für Bildung und Forschung) (for Herschel/HIFI)  Spectroscopists for measurements and providing data  Astronomers for suggestions and comments on the CDMS