1. Jonathan Tennyson Physics and Astronomy, University College London Ohio, June 2011 Molecular line lists for exoplanet & other atmospheres Artist’s impression of HD189733b C. Carreau, ESA

2. Transit of Venus June 8th 2004. June 2011 600+ planets detected Extrasolar planets: Exoplanets Don’t miss it on 6 June 2012

3. Radial Period = 3.524738 days Mass = 0.69 ±0.05 M Jupiter Radius = 1.35 ±0.04 R Jupiter Density = 0.35 ±0.05 g/cm 3 HD 209458b Transiting exoplanets

4. Beaulieu et al., 2007 Knutson et al., 2007 HD189733b: Primary transit with Spitzer

5. Tinetti et al., Nature, 448, 163 (2007) ‏ Water, different T-P Water line list: BT2 Barber et al., 2006

6. Confirmation of Water,methane and hazes! Beaulieu et al., 2007 Knutson et al., 2007 Swain et al., 2008 Pont et al., 2007 G. Tinetti (private communication, 2008)‏

7. Giovanna Tinetti, UCL So far discovered: Water H 2 O Methane CH 4 Carbon dioxide CO 2 Carbon monoxide CO (Others ???) On HD189733b with more to come

8. Exoplanets

9. Cool atmospheres : dominated by molecular absorption Brown Dwarf M-dwarf The molecular opacity problem (  m) Exoplanets?

10. Cool stars: T = 2000 – 4000 K Thermodynamics equilibrium, 3-body chemistry C and O combine rapidly to form CO. M-Dwarfs: Oxygen rich, n(O) > n(C) H 2, H 2 O, TiO, ZrO, etc also grains at lower T C-stars: Carbon rich, n(C) > n(O) H 2, CH 4, HCN, C 3, HCCH, CS, etc S-Dwarfs: n(O) = n(C) Rare. H 2, FeH, MgH, no polyatomics Also (primordeal) ‘metal-free’ stars H, H 2, He, H , H 3 + only at low T

11. Also sub-stellar objects: CO less important Brown Dwarfs: T ~ 1500 K H 2, H 2 O, CH 4 T-Dwarfs: T ~ 1000K ‘methane stars’ Y-Dwarfs: T < 1000K ammonia signature? How common are these objects? Deuterium burning test using HDO? Exoplanets: hot Jupiters super-Earths Burn D only No nuclear synthesis

12. Modeling molecular spectra @ 1000 -3000 K Spectra very dense – cannot get T from black-body fit. Synthetic spectra require huge databases > 10 6 vibration-rotation transitions per triatomic molecule Sophisticated opacity sampling techniques. Partition functions also important

13. Opacity of cool stars, brown dwarfs & exoplanets Closed shell diatomics: H 2, CO, HeH +, etc Transition metal diatomics: TiO, FeH, etc Triatomic molecules: H 2 O, HCN, H 3 +, H 2 S, C 3 etc (CO 2, O 3 )‏ Tetratomic molecule: NH 3, HCCH Pentatomic: CH 4 Larger molecules: Hydrocarbons: C 2 H 4, C 2 H 6, others? biomarkers eg HNO 3 ‏

14. Ab initio calculation of rotation-vibration spectra

15. Potentials: Ab initio or Spectroscopically determined

16. Viti & Tennyson computed VT2 linelist Partridge & Schwenke (PS), NASA Ames Barber & Tennyson (BT2)‏ Also Ludwig, SCAN, MT, HITEMP....... Computed Water opacity Variational nuclear motion calculations High accuracy potential energy surface Ab initio dipole surface

17. 50,000 processor hours. Wavefunctions > 0.8 terabites 221,100 energy levels (all to J=50, E = 30,000 cm  )‏ 14,889 experimentally known 506 Million transitions (PS list has 308M) >100,000 experimentally known with intensities  Partition function 99.9915% of Vidler & Tennyson’s value at 3,000K BT2 linelist Barber et al, MNRAS 368, 1087 (2006). http://www.tampa.phys.ucl.ac.uk/ftp/astrodata/water/BT2/

18. Energy file : N J sym n E/cm -1 v 1 v 2 v 3 J K a K c

19. 1448481461833.46E-04 1153091085207.42E-04 1960181984131.95E-04 703177031.13E-02 1491761501231.69E-04 81528787342.30E-01 80829782378.83E-04 2096722108762.51E-01 2070262032412.72E-04 1889721849711.25E-01 1524711533991.12E-02 39749374791.46E-07 10579158826.90E-05 34458356171.15E-03 Transitions file: N f N i A if 12.8 Gb Divided into 16 files by frequency for downloading

20. Obs: A. Coppalle & P. Vervisch, JQSRT, 35, 121 (1986)‏ New edition of HITEMP: LS Rothman, IE Gordon, RJ Barber, H Dothe, RR Gamache, A Goldman, VI Perevalov, SA Tashkun + J Tennyson, JQSRT, 111, 2139 (2010).

21. Ammonia linelists Cold (ie T < 300 K). Levels up to J=12, E <12000 cm -1 TROVE nuclear motion program, spectroscopic potential S.N. Yurchenko, R.J. Barber, A. Yachmenev, W. Theil, P. Jensen & J. Tennyson, J. Phys. Chem. A, 113, 11845 (2009). Hot (ie T ~ 1500 K). Levels up to J=41, E <18000 cm -1 1 Improved spectroscopic potential, 1 137 650 964 lines “BYTe” S.N. Yurchenko, R.J. Barber & J. Tennyson, MNRAS, 413, 1828 (2011)

22. BeforeAfter Refinement of the PES: Very elaborate Fine tuning potential

23. NH 3 : Comparison of our predictions with HITRAN ).

24. Ammonia absorption as a function of temperature

25. Ammonia linelists: hot initial applications 1.Ultra cool (T ~ 450 K) brown dwarf, UGPSJ0722-0540 T9 dwarf, no ammonia observed ( The discovery of a very cool, very nearby brown dwarf in the Galactic plane, P Lucas et al,, MNRAS 408 (2010) L56) 2.Exoplanet GJ436b : a transiting “super Neptune”, also T ~ 500 K (J-P Beaulieu et al,, ApJ 731 (2011) 16) 3.Analysis of hot Lab spectra from University of York: 570 K < T < 1500 K. (NF Zobov et al, J Mol Spec, in press; RD09 Bernath) 4. (Re-)assigning HITRAN

26. Spitzer observations of exoplanet GJ436b J-P Beaulieu et al,, ApJ 731 (2011) 16

27. G GJ436b spectrum by molecule methane Ammonia water

28. H 3 + Liesl Neale (H 2 D + Taha Sochi )‏ H 2 O Bob Barber (HDO Boris Voronin )‏ HCN/HNC ( H 13 CN/ H 13 CN ) Greg Harris HeH + Elodie Engel NH 3 Bob Barber & Sergei Yurchenko HCCH Andrea Urru H 2 S Ala’a Azzam PH 3 Clara Silva Linelists completed or under construction @ UCL by

29. Primordial (Metal-poor) Terrestrial Planets (Oxidising) Giant-Planets & Cool Stars (Reducing atmospheres) Already available H 2, LiH HeH +, H 3 + H 2 D + OH, CO 2, O 3, NO H 2 O, HDO, NH 3 H 2, CN, CH, CO, CO 2, TiO HCN/HNC, H 2 O, NH 3, ExoMolO 2, CH 4, SO 2 HOOH, H 2 CO, HNO 3 CH 4, PH 3, C 2, C 3, HCCH, H 2 S, C 2 H 6, C 3 H 8, VO, O 2, AlO, MgO, CrH, MgH, FeH, CaH, AlH, SiH, TiH Molecular line lists for exoplanet & other atmospheres Available from elsewhere Already calculated at UCL Will be calculated under the ExoMol project

30. www.worldscibooks.com/physics/7574.html About the first edition “The best book for anyone who is embarking on research in astronomical spectroscopy” Contemporary Physics (2006) Just published