Multi-wavelength Astronomy and the Virtual Observatory,Workshop @ ESAC, Spain, Dec. 1 − 3, 2008

Holger S. P. Müller, J. Stutzki, S. Schlemmer

I. Physikalisches InstitutUniversität zu Köln

50937 Cologne, Germany

The CDMS, a database for molecular line identificationespecially for Herschel, SOFIA, and ALMA

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 !

CDMS Main Page

Please bookmark as http://www.astro.uni-koeln.de/cdms/

Short-cut to CDMS main page: www.cdms.de

CDMS catalog: basic facts

line lists of rotational spectra for molecules of interest in space

Hamiltonian model based on experimental data

486 different species; 228 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 new or updated entries each month

General

general II

general III

EntriesSpecies tag.: mw5#Name/Formula MHz Entry cm–1Documentation

Entries are Based on Laboratory Data, e. g., CO

J"

Frequencya unc.b

o cb

0

115271 .2018

0.5

0.26

1

230538 .0000

0.5

0.03

2

345795 .9899

0.5

0.03

3

461040 .7682

0.5

0.15

4

576267 .9305

0.5

0.54

5

691473 .0763

0.5

0.27

6

806651 .806

5

5.19

7

921799 .700

5

3.88

8

1036912 .393

5

8.39

24

2870339 .407

13

3.51

25

2984181 .455

14

0.37

26

3097909 .361

17

5.36

29

3438364 .611

10

13.02

30

3551592 .361

10

14.97

32

3777635 .728

16

28.99

33

3890442 .717

13

20.86

35

4115605 .585

22

9.70

37

4340138 .112

43

49.47

a) in MHz. b) in kHz. G. Winnewisser et al., J. Mol. Spectrosc. 184, 468 472 (1997).

Parameter

Value

B

57635 .968041 (34)

D × 10 3

183 .50528 (37)

H × 10 9

172 .30 (53)

L × 10 15

256 (215)

Spectroscopic Parameters / MHz

Important:appropriate uncertainties

CO entryExplanations with link to further detailsFrequency (MHz)Uncertainty (MHz)Elower (cm–1)gupSpecies tagQuantum numbersIntensity (nm2MHz)

CO documentation

Graphic Output for SO2 at 150 K

what’s new

Reasons for an open sytem:newly detected molecules (2006–2008)

C4H–, C6H–, C8H–, C3N–, C5N–

HCP, CCP, PO, PH3 (?)

H2NCH2CN, NCCHO, H2C=C=CHCN

CF+, O2

CH3C(O)NH2, c-H2C3O, H2C=CHCH3, CH3C6H

Complex organic molecules: aminoacetonitrile H2NCH2CN (a likely precursor of glycine, H2NCH2COOH) A. Belloche et al., Astron. Astrophys. 482 (2008) 179

C2H3CN, v = 0, + 13C, + 15N H. S. P. Müller et al., J. Mol. Spectrosc. 251 (2008) 319

Complex organic molecules: vinyl cyanide

Reasons for an open system:missing or insufficient data

Note: accurate rest frequencies etc are needednot only for desired species, but also for possibly interfering species

somewhat problematic for Herschel & SOFIA (light hydride species, small molecules, methanol . . .)

severe problem for ALMA ! (many simple or complex molecules, minor isotopologues, excited vibrational states)

Detection of 13CH+ J = 1 − 0 toward G10.6−0.4 with the CSO

E. Falgarone et al., ApJ 634 (2005) L149

CH3OH

13CH+

no accurate 13CH+ lab data no kinematic information

HNCO in Sgr B2(N)v = 0, v5 = 1 (831 K), v6 = 1 (944 K), v4 = 1 (1117 K)

previously in G10.47+0.03: Wyrowski et al; A&A 381 (1999) 882

Reasons for an open system:lack of manpower

one person for creating entries etc.

no person for programing

Problems related to multiple sources

which of two or more entries for one species is better ? the newer one ? the one with more/higher predictions/lab data ? the one with smaller uncertainties ?

quantum number assignments may be ambiguous ! Hund’s case a/b . . . (a-) symmetric coupling of nuclear spin moments (electronic-) vibration-rotation (spin) interaction

Quantum number format

N, Ka, Kc, v, F1, . . . F strictly, only F is a good quantum number N, Ka, Kc, v are often meaningful, but . . .

Ka + Kc ±K for symmetric tops

half-integer quantum numbers are rounded up

meaning of v divers (vibrational, electronic state; isotopologue . . .)

Acknowledgments

DFG (Deutsche Forschungsgemeinschaft) → 2006

BMBF (Bundesministerium für Bildung und Forschung)