jonathan tennyson physics and astronomy, university college london emory october 2012 molecular line...
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Jonathan TennysonPhysics and Astronomy,
University College London
EmoryOctober 2012
Molecular line lists for exoplanets and other atmospheres
Artist’s impression of HD189733bC. Carreau, ESA
Spectrum of a hot star: black body-like
Infra red spectrum of an M-dwarf star
Cool atmospheres: dominated by molecular absorption
Brown Dwarfs
M-dwarf
The molecular opacity problem
Exoplanets?
M Dwarf
Planet
Marley & Leggett (2008)
Cool stars: T = 2000 – 4000 KThermodynamics equilibrium, 3-body chemistry
C and O combine rapidly to form CO.
M-Dwarfs: Oxygen rich, n(O) > n(C)H2, H2O, TiO, ZrO, etc also grains at lower T
C-stars: Carbon rich, n(C) > n(O) H2, CH4, HCN, C3, HCCH, CS, C2, CN, etc
S-Dwarfs: n(O) = n(C) Rare. H2, FeH, MgH, no polyatomics
Also (primordeal) ‘metal-free’ starsH, H2, He, H, H3
+ only at low T
Sub-stellar objects:CO less important
L-Dwarfs: T ~ 1500 K H2, H2O, CH4
T-Dwarfs: T ~ 1000 K ‘methane stars’
Y-Dwarfs: T ~ 500 K ammonia signature
Exoplanets: hot Jupiters super-Earths
How common are these objects?Deuterium burning test using HDO?
Burn D only
No nuclear synthesis
7Taken from Bill Borucki’s presentation
2012:(nearly) every
star has planets
Transit of Venus June 8th 2004 June 5th/6th 2012
Radial velocity / Occultation
Period = 3.52 daysPeriod = 3.52 days
Mass = 0.69 ±0.05 MMass = 0.69 ±0.05 MJupiterJupiter
Radius = 1.35 ±0.04 RRadius = 1.35 ±0.04 RJupiter Jupiter
Density = 0.35 ±0.05 g/cmDensity = 0.35 ±0.05 g/cm33
HD 209458bHD 209458b
Beaulieu et al., 2007
Knutson et al., 2007
HD189733b: Primary transit with SpitzerHD189733b: Primary transit with Spitzer
Tinetti et al., Nature, 448, 163 (2007)
Water, different T-P
Water line list: BT2
Barber et al., 2006
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)
Giovanna Tinetti, UCL
So far discovered:Water H2OMethane CH4 Carbon dioxide CO2
Carbon monoxide CO
On HD189733bwith more to come
HD189733b too hot for life
HCCH / HCN degeneracy
0.4 - 16 m R ~ 300
ESA M3 candidate mission PI Giovanna Tinetti (UCL) launch 2024?
Exoplanet Characterisation Observatory
Telescope Baffle
V-groove Side Sunshield
GaAs Solar Cells
Detectors
Service Module
1.5m Silicon Carbide Mirror
Primordial (Metal-poor)
Terrestrial Planets (Oxidising)
Giant-Planets & Cool Stars (Reducing atmospheres)
Already available
H2, LiHHeH+, H3
+
H2D+
OH, CO2, O3, NOH2O, HDO, NH3
H2, CN, CH, CO, CO2, TiOHCN/HNC, H2O, NH3,
ExoMol O2, CH4, SO2, SO3
HOOH, H2CO, HNO3
CH4, PH3, C2, C3, HCCH, H2S, C2H6, C3H8, VO, O2, AlO, MgO,
CrH, MgH, FeH, CaH, AlH, SiH, TiH, NiH, BeH, YO
Molecular line lists for exoplanet & other atmospheres
Available from elsewhereAlready calculated at UCLWill be calculated during the ExoMol project
list of molecules
www.exomol.comFull details:J. Tennyson and S.N. Yurchenko, MNRAS, 425, 21 (2012)
NaH, HF, HCl
Why theory, not experiment?
Exoplanets
Absorption (T=300K) spectrum of NH3: Accuracy
Experiment
Theory
Absorption (T=300K) spectrum of NH3: Accuracy
Experiment
Theory
Absorption (T=300K) spectrum of NH3: Accuracy
Absorption (T=300K) spectrum of NH3: Accuracy
Theory
0 2000 4000 6000 8000106104102100
wavenumber / cm-1
TROVE
Inte
nsity
/ [c
m /
mol
]
HITRAN
10-1101103105
Completeness: Absorption of ammonia (T=300 K)
Less than 30,000 NH3 lines known experimentally: BYTe contains 1.1 billion lines, about 40,000 times as many!
BYTe
1 2 3 4 5 6 7 8 9 100.01
0.1
1
10
100
1000
10000
100000
1000000
Inte
nsi
ty /
[cm
/mo
le]
wave length / m
1500K 1200K 900K 600K 300K
Absorption spectra of 14NH3: Temperature effect
hc
Ne
TQ
eSI AkThc
kTE
3)4(
~8]1[
)()if()if(
0
if3
/~/
if
i
Ab initio calculations Ab initio calculations
DMS PES
Variational calculations
Rovibrational wavefunctions
Rovibrational energies
Intensities (Einstein Aif)
Line list
Refinement
Method: Spectrum from the “first-principles”
Shayesteh et al 2007
MOLPRO
Line list: MgH
Potential energy curve Dipole moment curve
Line list: 6690 lines, Nmax=60
Solve for the motion of the nuclei
MOLPRO
REFINED
Ab initio: solve for motion of electrons
B Yadin et al, MNRAS 425, 34 (2012)
LEVEL 8.0R. Le Roy, Waterloo, Canada
2 4 6 8 1010-3010-2910-2810-2710-2610-2510-2410-2310-2210-2110-2010-1910-1810-17
Inte
nsi
ty
cm/m
ol
wavelength / m
Line list (in progress): C2
Solve for the motion of the nuclei
New program duoSergei Yurchenko
1.5 2.0 2.5 3.0 3.5 4.0 4.5 5.0 5.5
-0.4
-0.2
0.0
0.2
0.4
0.6
0.8
1.0
1.2
Tra
nsi
tion
mo
me
nts
/ D
R / A
Mulliken Swan Ballik-Ramsay duck Phillips Bernath B Bernath B'
Line list:
being computed …
Potential energy Dipole moment
MOLPROMOLPRO
T. W. Schmidt et al 2011
Istvan Szabo
REFINED
Dipole moment
TROVE: Yurchenko, Thiel, Jensen
300 K line list, Clara Sousa-Silva PH3
Potential energy
Tunnelingmotion
neglected
Solve for the motion of the nuclei Line list:
T=300 K ~ 14 M transitonsHot: will be > billion
TROVE
HITRANJPL
Ab initio PES [CCSD(T)/aug-cc-pV(Q+d)Z]
Refined using lab spectra
R. I. Ovsyannikov et al. J. Chem. Phys 129, 044309 (2008).
Ab initio:CCSD(T)/aug-cc-pVTZ
S.N. Yurchenko et al. J. Mol. Spectrosc 239, 71 (2006).
TROVE
JPL HITRAN
First principles Predictions of
tunnelling beinginvestigated
1x10-30
1x10-28
1x10-26
1x10-24
1x10-22
1x10-20
1x10-20
1x10-22
1x10-24
1x10-26
1x10-28
1x10-30
1 2 3 4 5 6 7 8 9 10
HITRAN
wavelength, m
Inte
nsi
ty (
cm/m
ole
cule
)
ExoMol
Dipole moment
TROVEYurchenko, Thiel, Jensen
CH4
9D surface130 000
geometries
Potential energy
Ab initio10 electrons
Ground electronic state
Three 9D surfaces 130 000
geometries
Solve for the motion of the nuclei
Line list:
Billions of transitions
MOLPROCCSD(T)-f12/QZ
MOLPROCCSD(T)-f12/QZ
Ab initio: solve for motion of electrons
Sergei Yurchenko
1x10-30
1x10-28
1x10-26
1x10-24
1x10-22
1x10-20
1x10-20
1x10-22
1x10-24
1x10-26
1x10-28
1x10-30
1 2 3 4 5 6 7 8 9 10
HITRAN
wavelength, m
Inte
nsi
ty (
cm/m
ole
cule
)
ExoMol
Line list for warm Methane (T>600 K, J34) : line positions, Einstein coefficients, lower state energies,
quantum numbers
T=300K212,000 lines
323,720,766 lines
A1
A2
E
F1
F2
F1
F2
1,000,000 elements1,
000,
000
elem
ents
E
F1
F2
… 0 …
… 0 …
Td(M)CH4: Matrix diagonalization (Symmetry representation)
Td(M)CH4: Matrix diagonalization (Symmetry representation)
A1
A2
E
F1
F2
F1
F2
1,000,000 elements1,
000,
000
elem
ents
E
F1
F2
… 0 …
… 0 …
gns= 5
gns= 2
gns= 3
gns= 3
gns= 5
Structure of the sub-matrix: K=±2 factorization (J=8)
K=0
K=1
K=2
K=3
K=4
K=5
K=6
K=7
K=8
Cs
C2v
C3v
D3h
C2h
……
… 0 …
… 0 …
0
2x10-20
4x10-20
6x10-20
8x10-20
1x10-19
1x10-19
8x10-20
6x10-20
4x10-20
2x10-20
0
7.0 7.5 8.0 8.5
HITRAN
wavelength, m
Inte
nsi
ty (
cm/m
ole
cule
)
ExoMol
Absorption of Methane (T=300 K)
0
5x10-20
1x10-19
2x10-19
2x10-19
1x10-19
5x10-20
0
7 7.5 8 8.5
HITRAN
wavelength, m
Inte
nsi
ty (
cm/m
ole
cule
)
ExoMol
Absorption of Methane (T=300 K)
Albert et al., JCP 2008
0
5x10-20
1x10-19
2x10-19
2x10-19
3x10-19
3x10-19
3x10-19
3x10-19
2x10-19
2x10-19
1x10-19
5x10-20
0
3 3.1 3.2 3.3 3.4 3.5 3.6 3.7 3.8
HITRAN
wavelength, m
Inte
nsi
ty (
cm/m
ole
cule
)
ExoMol
Absorption of Methane (T=300 K)
Albert et al., JCP 20083
0
2x10-25
4x10-25
6x10-25
8x10-25
1x10-24
G.S.
1x10-24
8x10-25
6x10-25
4x10-25
2x10-25
0
0 100 200 300 400
HITRAN
wavenumber, 1/cm
Inte
nsi
ty (
cm/m
ole
cule
)
ExoMol
THz absorption of Methane (T=300 K)
1 101E-30
1E-28
1E-26
1E-24
1E-22
1E-20
1E-18
inte
nsi
ty, c
m/m
ole
cule
wavelength, m
1000K 600K 300K
hc
Ne
TQ
eSI AkThc
kTE
3)4(
~8]1[
)()if()if(
0
if3
/~/
if
i
Absorption spectra of CH4: Temperature effect
• 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 linelistBarber et al, MNRAS 368, 1087 (2006).
http://www.tampa.phys.ucl.ac.uk/ftp/astrodata/water/BT2/
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).
BT2 linelist used to to detect/model water
Nova-like V838 Mon Cometary coma
Atmosphere of Venus Exoplanets (4 so far!)Brown and M-dwarfs
As well as.....
Water concentrations in explosions
Design of high-T gas sensors
Remote detection of forest fires
Imaging gas turbine engines
Temperature profile in flames
Atmospheric models
Primordial (Metal-poor)
Terrestrial Planets (Oxidising)
Giant-Planets & Cool Stars (Reducing atmospheres)
Already available
H2, LiHHeH+, H3
+
H2D+
OH, CO2, O3, NOH2O, HDO, NH3
H2, CN, CH, CO, CO2, TiOHCN/HNC, H2O, NH3,
ExoMol O2, CH4, SO2, SO3
HOOH, H2CO, HNO3
CH4, PH3, C2, C3, HCCH, H2S, C2H6, C3H8, VO, O2, AlO, MgO, CrH, MgH, FeH, CaH, AlH, SiH, TiH, NiH, BeH, YO
Molecular line lists for exoplanet & other atmospheres
list of molecules
www.exomol.comFull details:J. Tennyson and S.N. Yurchenko, MNRAS, 425, 21 (2012)
NaH, HF, HCl
Primordial (Metal-poor)
Terrestrial Planets (Oxidising)
Giant-Planets & Cool Stars (Reducing atmospheres)
Already available
H2, LiHHeH+, H3
+
H2D+
OH, CO2, O3, NOH2O, HDO, NH3
H2, CN, CH, CO, CO2, TiOHCN/HNC, H2O, NH3,
ExoMolIn progress
O2, CH4, SO2, SO3
HOOH, H2CO, HNO3
CH4, PH3, C2, C3, HCCH, H2S, C2H6, C3H8, VO, O2, AlO, MgO, CrH, MgH, FeH, CaH, AlH, SiH, TiH, NiH, BeH, YO
Molecular line lists for exoplanet & other atmospheres
list of molecules
www.exomol.comFull details:J. Tennyson and S.N. Yurchenko, MNRAS, 425, 21 (2012)
NaH, HF, HCl
SiO, CS, NaCl, KCl
H2S
HCN
CH4
C3
SO3
PH3
CrH NiHVO
HOOH
AlOYO
crosssections
MSc studentsSiO, CS, NaCl, KCl + oneCitizen scientist: AlH
www.exomol.com
H2S
HCN
CH4
C3
SO3
PH3
CrH NiHVO
HOOH
AlOYO
crosssections
MSc studentsSiO, CS, NaCl, KCl + oneCitizen scientist: AlH
www.exomol.com
Ala’a Azzam
Bob Barber
Sergei Yurchenko
Dan Underwood
Oleg Polyansky
Clara Sousa-Silva
Lorenzo LodiRenia
Diamantopoulou
Maire Gorman Christian
Hill
Andrei Patrascu
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)
Published 2011
Primordial (Metal-poor)
Terrestrial Planets (Oxidising)
Giant-Planets & Cool Stars (Reducing atmospheres)
Already available
H2, LiHHeH+, H3
+
H2D+
OH, CO2, O3, NOH2O, HDO, NH3
H2, CN, CH, CO, CO2, TiOHCN/HNC, H2O, NH3,
ExoMol O2, CH4, SO2
HOOH, H2CO, HNO3
CH4, PH3, C2, C3, HCCH, H2S, C2H6, C3H8, VO, O2, AlO, MgO, CrH, MgH, FeH, CaH, AlH, SiH, TiH, NiH, BeH, YO,NaH, HF, HCl
Molecular line lists for exoplanet & other atmospheres
Pierandrea Conti
Thomas Veness
Benjamin Yadin
Istvan Szabo
Ala’a AzzamClara Sousa Silva
Andrei atrascu
Sergei YurchenkoJonathan Tennyson
Lorenzo Lodi
SO3