Jonathan Tennyson Molecular Line Lists for Exoplanets and Other ...
Jonathan Tennyson Molecular Line Lists for Exoplanets and Other ... Jonathan Tennyson Molecular Line Lists for Exoplanets and Other ...
- Page 2: Cool atmospheres: dominated by mole
- Page 5 and 6: 2012: (nearly) every star has plane
- Page 7 and 8: HD189733b: Primary transit with Spi
- Page 9 and 10: Pont et al., 2007 Swain et al., 200
- Page 11 and 12: Exoplanet Characterisation Observat
- Page 13 and 14: Why theory, not experiment?
- Page 15 and 16: Absorption (T=300K) spectrum of NH
- Page 17 and 18: Absorption (T=300K) spectrum of NH
- Page 19 and 20: Completeness: Absorption of ammonia
- Page 21 and 22: Ab initio calculations DMS PES Rovi
- Page 23 and 24: Line list (in progress): C 2 Potent
- Page 25 and 26: Potential energy Ab initio: solve f
- Page 27 and 28: CH 4 : Matrix diagonalization (Symm
- Page 29 and 30: C s C 2v C 3v D 3h C 2h … … Str
- Page 31 and 32: Absorption of Methane (T=300 K) Int
- Page 34 and 35: Energy file: N J sym n E/cm -1 v 1
- Page 36 and 37: Obs: A. Coppalle & P. Vervisch, JQS
- Page 38 and 39: Cross sections for NH 3 ν 2 band a
- Page 40 and 41: As well as..... Remote detection of
Cool atmospheres: dominated by molecular absorption<br />
The molecular opacity problem<br />
M-dwarf<br />
<strong>Exoplanets</strong>?<br />
M Dwarf<br />
Brown<br />
Dwarfs<br />
Planet<br />
Marley & Leggett (2008)
Sub-stellar objects:<br />
CO less important<br />
L-Dwarfs: T ~ 1500 K H 2 , H 2 O, CH 4<br />
T-Dwarfs: T ~ 1000 K ‘methane stars’<br />
Y-Dwarfs: T ~ 500 K ammonia signature<br />
<strong>Exoplanets</strong>: hot Jupiters<br />
super-Earths<br />
How common are these objects?<br />
Deuterium burning test using HDO?<br />
Burn D only<br />
No nuclear synthesis
2012:<br />
(nearly) every<br />
star has planets<br />
Taken from Bill Borucki’s<br />
presentation<br />
5
Radial velocity / Occultation<br />
HD 209458b<br />
Period = 3.52 days<br />
Mass = 0.69 ±0.05 M Jupiter<br />
Radius = 1.35 ±0.04 R Jupiter<br />
Density = 0.35 ±0.05 g/cm 3
HD189733b: Primary transit with Spitzer<br />
Beaulieu et al., 2007<br />
Knutson et al., 2007
Tinetti et al., Nature, 448, 163 (2007)<br />
Water, different T-P<br />
Water line list: BT2<br />
Barber et al., 2006
Pont et al., 2007<br />
Swain et al., 2008<br />
Confirmation of<br />
Water,methane <strong>and</strong> hazes!<br />
Knutson et al., 2007<br />
Beaulieu et al., 2007<br />
G. Tinetti (private communication, 2008)
Giovanna Tinetti, UCL<br />
So far discovered:<br />
Water H 2 O<br />
Methane CH 4<br />
Carbon dioxide CO 2<br />
Carbon monoxide CO<br />
HCCH / HCN degeneracy<br />
On HD189733b<br />
with more to come<br />
HD189733b too hot <strong>for</strong> life
Exoplanet Characterisation Observatory<br />
ESA M3 c<strong>and</strong>idate mission<br />
PI Giovanna Tinetti (UCL)<br />
launch 2024?<br />
0.4 - 16 µm R ~ 300<br />
V-‐groove Side<br />
Sunshield<br />
Telescope Baf,le<br />
1.5m Silicon<br />
Carbide Mirror<br />
Detectors<br />
Service Module<br />
GaAs<br />
Solar<br />
Cells
<strong>Molecular</strong> line lists <strong>for</strong> exoplanet & other atmospheres<br />
Already<br />
available<br />
Primordial<br />
(Metal-poor)<br />
H 2 , LiH<br />
HeH + , H 3 +<br />
H 2 D +<br />
Terrestrial Planets<br />
(Oxidising)<br />
OH, CO 2 , O 3 , NO<br />
H 2 O, HDO, NH 3<br />
ExoMol O 2 , CH 4 , SO 2 , SO 3<br />
HOOH, H 2 CO,<br />
HNO 3<br />
Available from elsewhere<br />
Already calculated at UCL<br />
Will be calculated during the ExoMol project<br />
list of molecules<br />
Giant-Planets & Cool Stars<br />
(Reducing atmospheres)<br />
H 2 , CN, CH, CO, CO 2 , TiO<br />
HCN/HNC, H 2 O, NH 3 ,<br />
CH 4 , PH 3 , C 2 , C 3 , HCCH, H 2 S,<br />
C 2 H 6 , C 3 H 8 , VO, O 2 , AlO, MgO,<br />
CrH, MgH, FeH, CaH, AlH, SiH,<br />
TiH, NiH, BeH, YO<br />
NaH, HF, HCl<br />
www.exomol.com<br />
Full details:<br />
J. <strong>Tennyson</strong> <strong>and</strong> S.N. Yurchenko, Mon. Not. Roy. Astron. Soc., 425, 21 (2012)
Why theory, not experiment?
<strong>Exoplanets</strong>
Absorption (T=300K) spectrum of NH 3 : Accuracy<br />
Experiment<br />
Theory
Absorption (T=300K) spectrum of NH 3 : Accuracy<br />
Experiment<br />
Theory
Absorption (T=300K) spectrum of NH 3 : Accuracy
Absorption (T=300K) spectrum of NH 3 : Accuracy<br />
Theory
Completeness: Absorption of ammonia (T=300 K)<br />
Intensity / [cm / mol]<br />
10 5<br />
10 3<br />
10 1<br />
10 0 10 -1<br />
10 2<br />
10 4<br />
10 6<br />
BYTe<br />
TROVE<br />
HITRAN<br />
0 2000 4000 6000 8000<br />
wavenumber / cm-1<br />
Less than 30,000 NH 3 lines known experimentally:<br />
BYTe contains 1.1 billion lines, about 40,000 times as many!
Intensity / [cm/mole]<br />
Absorption spectra of 14 NH 3 : Temperature effect<br />
1000000<br />
100000<br />
10000<br />
1000<br />
100<br />
10<br />
1<br />
0.1<br />
I(<br />
f<br />
←<br />
i)<br />
= S(<br />
f<br />
←<br />
i)<br />
−Ei<br />
/ kT<br />
e<br />
Q(<br />
T)<br />
[ 1−<br />
e<br />
−hc<br />
~ ν / kT<br />
0.01<br />
1 2 3 4 5 6 7 8 9 10<br />
wave length / µm<br />
if<br />
3<br />
8π<br />
N<br />
~<br />
Aν<br />
if ]<br />
( 4πε<br />
) 3hc<br />
0<br />
1500K<br />
1200K<br />
900K<br />
600K<br />
300K
Ab initio calculations<br />
DMS PES<br />
Rovibrational<br />
wavefunctions<br />
Intensities (Einstein A if )<br />
Method: Spectrum from the “first-principles”<br />
Variational calculations<br />
Rovibrational<br />
energies<br />
<strong>Line</strong> list<br />
Refinement
Ab initio: solve <strong>for</strong> motion of electrons<br />
Potential energy curve<br />
Shayesteh et al 2007<br />
MOLPRO<br />
Solve <strong>for</strong> the motion<br />
of the nuclei<br />
LEVEL 8.0<br />
R. Le Roy,<br />
Waterloo, Canada<br />
REFINED<br />
B Yadin et al, MNRAS 425, 34 (2012)<br />
Dipole moment curve<br />
MOLPRO<br />
<strong>Line</strong> list: MgH<br />
<strong>Line</strong> list: 6690 lines, N max =60
<strong>Line</strong> list (in progress): C 2<br />
Potential energy Dipole moment<br />
T. W. Schmidt et al 2011<br />
MOLPRO<br />
Solve <strong>for</strong> the motion<br />
of the nuclei<br />
New program duo<br />
Sergei Yurchenko<br />
REFINED<br />
Intensity cm/mol<br />
Transition moments / D<br />
10 -30<br />
10 -29<br />
10 -28<br />
10 -27<br />
10 -26<br />
10 -25<br />
10 -24<br />
10 -23<br />
10 -22<br />
10 -21<br />
10 -20<br />
10 -19<br />
10 -18<br />
10 -17<br />
1.2<br />
1.0<br />
0.8<br />
0.6<br />
0.4<br />
0.2<br />
0.0<br />
-0.2<br />
-0.4<br />
MOLPRO<br />
1.5 2.0 2.5 3.0 3.5 4.0 4.5 5.0 5.5<br />
R / A<br />
to be computed …<br />
2 4 6 8 10<br />
wavelength / µm<br />
Istvan Szabo<br />
Timothy W. Scmidt<br />
George B. Bacskay<br />
University of Sydney<br />
Mulliken<br />
Swan<br />
Ballik-Ramsay<br />
duck<br />
Phillips<br />
Bernath B<br />
Bernath B'<br />
<strong>Line</strong> list:
300 K line list, Clara Sousa-Silva PH 3<br />
Potential energy<br />
Ab initio PES<br />
[CCSD(T)/aug-cc-pV(Q+d)Z]<br />
R. I. Ovsyannikov et al.<br />
J. Chem. Phys 129, 044309 (2008).<br />
Refined using lab spectra<br />
TROVE: Yurchenko, Thiel, Jensen<br />
Dipole moment<br />
Solve <strong>for</strong> the motion<br />
of the nuclei <strong>Line</strong> list:<br />
TROVE<br />
JPL HITRAN<br />
First<br />
Tunneling<br />
principles<br />
Predictions motion of<br />
tunnelling neglected being<br />
investigated<br />
JPL<br />
Ab initio:<br />
CCSD(T)/aug-cc-pVTZ<br />
S.N. Yurchenko et al.<br />
J. Mol. Spectrosc 239, 71 (2006).<br />
HITRAN<br />
TROVE<br />
T=300 K ~ 14 M transitons<br />
Hot: will be > billion
Potential energy<br />
Ab initio: solve <strong>for</strong> motion of electrons<br />
9D surface<br />
130 000<br />
geometries<br />
MOLPRO<br />
CCSD(T)-f12/QZ<br />
Solve <strong>for</strong> the motion<br />
of the nuclei<br />
TROVE<br />
Yurchenko, Thiel, Jensen<br />
Sergei Yurchenko<br />
Ab initio<br />
10 electrons<br />
Ground<br />
electronic state<br />
Intensity (cm/molecule)<br />
1x10 -20<br />
1x10 -22<br />
1x10 -24<br />
1x10 -26<br />
1x10 -28<br />
1x10 -30<br />
1x10 -30<br />
1x10 -28<br />
1x10 -26<br />
1x10 -24<br />
1x10 -22<br />
1x10 -20<br />
HITRAN<br />
ExoMol<br />
Dipole moment<br />
Three 9D surfaces<br />
130 000<br />
geometries<br />
MOLPRO<br />
CCSD(T)-f12/QZ<br />
<strong>Line</strong> list:<br />
1 2 3 4 5 6 7 8 9 10<br />
wavelength, µm<br />
Billions of transitions<br />
CH 4
Intensity (cm/molecule)<br />
1x10 -20<br />
1x10 -22<br />
1x10 -24<br />
1x10 -26<br />
1x10 -28<br />
1x10 -30<br />
1x10 -30<br />
1x10 -28<br />
1x10 -26<br />
1x10 -24<br />
1x10 -22<br />
1x10 -20<br />
<strong>Line</strong> list <strong>for</strong> warm Methane (T>600 K, J≤34) :<br />
line positions, Einstein coefficients, lower state energies,<br />
quantum numbers<br />
HITRAN<br />
ExoMol<br />
212,000 lines<br />
323,720,766 lines<br />
T=300K<br />
1 2 3 4 5 6 7 8 9 10<br />
wavelength, µm
CH 4 : Matrix diagonalization (Symmetry representation)<br />
1,000,000 elements<br />
A 1<br />
A 2<br />
E<br />
E<br />
F 1<br />
… 0 …<br />
1,000,000 elements<br />
F 1<br />
F 1<br />
… 0 …<br />
F 2<br />
F 2<br />
F 2<br />
T d (M)
CH 4 : Matrix diagonalization (Symmetry representation)<br />
1,000,000 elements<br />
A1 A2 E<br />
E<br />
F 1<br />
… 0 …<br />
1,000,000 elements<br />
F 1<br />
F 1<br />
… 0 …<br />
F 2<br />
F 2<br />
F 2<br />
T d (M)<br />
gns = 5<br />
gns = 5<br />
g ns = 2<br />
g ns = 3<br />
g ns = 3
C s<br />
C 2v<br />
C 3v<br />
D 3h<br />
C 2h<br />
…<br />
…<br />
Structure of the sub-matrix: ΔK=±2 factorization (J=8)<br />
K=0<br />
K=1<br />
K=2<br />
K=3<br />
… 0 …<br />
K=4<br />
K=5<br />
… 0 …<br />
K=6<br />
K=7<br />
K=8<br />
Td (M)
Intensity (cm/molecule)<br />
2x10 -19<br />
1x10 -19<br />
5x10 -20<br />
0<br />
5x10 -20<br />
1x10 -19<br />
2x10 -19<br />
ν 4<br />
Absorption of Methane (T=300 K)<br />
HITRAN<br />
Albert et al., JCP 2008<br />
ExoMol<br />
7 7.5 8 8.5<br />
wavelength, µm
Absorption of Methane (T=300 K)<br />
Intensity (cm/molecule)<br />
3x10 -19<br />
3x10 -19<br />
2x10 -19<br />
2x10 -19<br />
1x10 -19<br />
5x10 -20<br />
0<br />
5x10 -20<br />
1x10 -19<br />
2x10 -19<br />
2x10 -19<br />
3x10 -19<br />
3x10 -19<br />
ν 1<br />
ν 3<br />
HITRAN<br />
Albert et al., JCP 2008<br />
ExoMol<br />
3 3.1 3.2 3.3 3.4 3.5 3.6 3.7 3.8<br />
wavelength, µm
Absorption spectra of CH 4 : Temperature effect<br />
intensity, cm/molecule<br />
1E-18<br />
1E-20<br />
1E-22<br />
1E-24<br />
1E-26<br />
1E-28<br />
1E-30<br />
I(<br />
f<br />
←<br />
1 10<br />
i)<br />
= S(<br />
f<br />
←<br />
wavelength, µm<br />
i)<br />
−Ei<br />
/ kT<br />
e<br />
Q(<br />
T)<br />
[ 1−<br />
e<br />
−hc<br />
~ ν / kT<br />
if<br />
1000K<br />
600K<br />
300K<br />
3<br />
8π<br />
N<br />
~<br />
Aν<br />
if ]<br />
( 4πε<br />
) 3hc<br />
0
Energy file: N J sym n E/cm -1 v 1 v 2 v 3 J K a K c<br />
A B C D E F G H I J K<br />
43432 11 1 50 8730.136998 0 2 1 11 3 8<br />
43433 11 1 51 8819.773962 0 4 0 11 6 6<br />
43434 11 1 52 8918.536215 0 0 2 11 2 10<br />
43435 11 1 53 8965.496130 0 2 1 11 5 6<br />
43436 11 1 54 8975.145175 2 0 0 11 4 8<br />
43437 11 1 55 9007.868894 1 0 1 11 3 8<br />
43438 11 1 56 9082.413891 1 2 0 11 6 6<br />
43439 11 1 57 9170.343871 1 0 1 11 5 6<br />
43440 11 1 58 9223.444158 0 0 2 11 4 8<br />
43441 11 1 59 9264.489815 2 0 0 11 6 6<br />
43442 11 1 60 9267.088316 0 5 0 11 2 10<br />
43443 11 1 61 9369.887722 0 2 1 11 7 4<br />
43444 11 1 62 9434.002547 0 4 0 11 8 4<br />
43445 11 1 63 9457.272655 1 0 1 11 7 4<br />
43446 11 1 64 9498.012728 0 0 2 11 6 6<br />
43447 11 1 65 9565.890023 1 2 0 11 8 4
Transitions file: N f N i A if<br />
12.8 Gb<br />
Divided into<br />
16 files by frequency<br />
<strong>for</strong> downloading<br />
144848 146183 3.46E-04<br />
115309 108520 7.42E-04<br />
196018 198413 1.95E-04<br />
7031 7703 1.13E-02<br />
149176 150123 1.69E-04<br />
81528 78734 2.30E-01<br />
80829 78237 8.83E-04<br />
209672 210876 2.51E-01<br />
207026 203241 2.72E-04<br />
188972 184971 1.25E-01<br />
152471 153399 1.12E-02<br />
39749 37479 1.46E-07<br />
10579 15882 6.90E-05<br />
34458 35617 1.15E-03
Obs: A. Coppalle & P. Vervisch,<br />
JQSRT, 35, 121 (1986)<br />
New edition of HITEMP: LS Rothman, IE Gordon, RJ Barber, H Dothe, RR Gamache, A<br />
Goldman, VI Perevalov, SA Tashkun + J <strong>Tennyson</strong>, JQSRT, 111, 2139 (2010).
ExoCross: T-dependent cross sections of<br />
H 2 O (BT2), NH 3 (BYTe), H 3 + , HCN/HNC: www.exomol.com<br />
cross section / cm 2 molec -1<br />
8x10 -20<br />
6x10 -20<br />
4x10 -20<br />
2x10 -20<br />
0<br />
2x10 -20<br />
4x10 -20<br />
6x10 -20<br />
8x10 -20<br />
H 2 O (BT2)<br />
Bin = 10 cm -1<br />
ExoMol<br />
PNNL<br />
1200 1300 1400 1500 1600 1700 1800 1900 2000<br />
wavenumbers / cm -1 Sharpe et al., 2004<br />
C. Hill, S. N. Yurchenko <strong>and</strong> J. <strong>Tennyson</strong>, Icarus, in press (2012): http://arxiv.org/abs/1205.6514
Cross sections <strong>for</strong> NH 3 ν 2 b<strong>and</strong> at T= 573 K<br />
T= 573 K,<br />
Yu et al. (2010)<br />
Hargreaves et al. (2011)<br />
BYTe
Brown <strong>and</strong> M-dwarfs<br />
Atmosphere of Venus <strong>Exoplanets</strong> (4 so far!)<br />
BT2 linelist used to<br />
to detect/model water<br />
Nova-like V838 Mon Cometary coma
As well as.....<br />
Remote detection<br />
of <strong>for</strong>est fires<br />
Imaging gas turbine engines<br />
Atmospheric<br />
models<br />
Design<br />
of high-T<br />
gas sensors<br />
Water concentrations in explosions<br />
Temperature<br />
profile in flames
<strong>Molecular</strong> line lists <strong>for</strong> exoplanet & other atmospheres<br />
Already<br />
available<br />
Primordial<br />
(Metal-poor)<br />
Terrestrial Planets<br />
(Oxidising)<br />
H2 , LiH<br />
HeH + , H +<br />
3<br />
H2D +<br />
Lorenzo Lodi<br />
OH, COIstvan 2 , O3 , NO Szabo<br />
H2O, HDO, NH3 Clara Sousa Silva<br />
ExoMol O2 , CH4 , SO2 HOOH, H2CO, Sergei Yurchenko HNO<br />
<strong>Jonathan</strong> 3 <strong>Tennyson</strong><br />
Benjamin Yadin<br />
SO 3<br />
Pier<strong>and</strong>rea Conti<br />
Giant-Planets & Cool Stars<br />
(Reducing atmospheres)<br />
Andrei Patrascu<br />
H2 , CN, CH, CO, CO2 , TiO<br />
HCN/HNC, H 2 O, NH 3 ,<br />
Ala’a Azzam<br />
CH 4 , PH 3 , C 2 , C 3 , HCCH, H 2 S,<br />
C 2 H 6 , C 3 H 8 , VO, O 2 , AlO, MgO,<br />
CrH, MgH, FeH, CaH, AlH, SiH,<br />
TiH, NiH, BeH, YO,<br />
NaH, HF, HCl<br />
Thomas Veness