J/MNRAS/488/2836 ExoMol Molecular linelists. XXXIII. TiO (McKemmish+, 2019)
ExoMol Molecular linelists. XXXIII. The spectrum of Titanium Oxide.
McKemmish L.K., Masseron T., Hoeijmakers H.J., Perez-Mesa V., Grimm S.L.,
Yurchenko S.N., Tennyson J.
<Mon. Not. R. Astron. Soc. 488, 2836 (2019)>
=2019MNRAS.488.2836M 2019MNRAS.488.2836M (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics
Keywords: molecular data - opacity - astronomical data bases: miscellaneous -
planets and satellites: atmospheres - brown dwarfs - stars: low-mass
Abstract:
Accurate line lists are crucial for correctly modelling a variety of
astrophysical phenomena, including stellar photospheres and the
atmospheres of extra-solar planets. This set presents a new line
database ToTo for the five main isotopologues of titanium oxide (TiO.
The TiO line list contains transitions with wave-numbers up to
30000cm-1 ie long-wards of 0.33um. The ToTo line list includes all
dipole-allowed transitions between 13 low-lying electronic states (X,
a, d, E, A, B, C, b, c, f, e). Ab initio potential energy curves
(PECs) are computed at the icMRCI level and combined with spin-orbit
and other coupling curves. These PECs and couplings are iteratively
refined to match known empirical energy levels. Accurate line
intensities are generated using ab initio dipole moment curves.
The ToTo line lists are appropriate for temperatures below 5000K and
contain 30 million transitions for TiO. Tests of the line lists show
greatly improved agreement with observed spectra for objects such as
M-dwarfs GJ876 and GL581.
Description:
The data for each of five isotopologues of TiO are in two parts. The
first, s*.dat contain lists of rovibronic states. Each state is
labelled with the total angular momentum, state degeneracy, Zeeman
Lande-g factor, total (±) and e/f parities, vibrational quantum
number, projection of the electronic, spin and total angular momenta.
Each state has a unique number, which is the number of the row in
which it appears in the file. This number is the means by which the
state is related to the second part of the data system, the
transitions files. Where available, the theoretical (Duo) state
energies were replaced by experimentally derived (MARVEL) energies.
The transition files t*.dat contain four columns: the reference number
in the energy file of the upper state; that of the lower state; the
Einstein A coefficient of the transition; the transition wavenumber.
The p*.dat files contain partition functions on a grid of 1K. ExoMol
uses the HITRAN convention, where the nuclear statistical weights are
included in the parition function as the corresponding functions.
File Summary:
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FileName Lrecl Records Explanations
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ReadMe 80 . This file
t46ti16o.dat 57 58355448 Transition file for the 46TiO16O isotopologue
t47ti16o.dat 57 58746978 Transition file for the 47TiO16O isotopologue
t48ti16o.dat 57 58983952 Transition file for the 48TiO16O isotopologue
t49ti16o.dat 57 59324532 Transition file for the 49TiO16O isotopologue
t50ti16o.dat 57 59675101 Transition file for the 50TiO16O isotopologue
s46ti16o.dat 109 301026 States file for the 46TiO16O isotopologue
s47ti16o.dat 109 301134 States file for the 47TiO16O isotopologue
s48ti16o.dat 109 301245 States file for the 48TiO16O isotopologue
s49ti16o.dat 109 301371 States file for the 49TiO16O isotopologue
s50ti16o.dat 109 301448 States file for the 50TiO16O isotopologue
p46ti16o.dat 24 8000 Partition function for the 46TiO16O isotopologue
p47ti16o.dat 24 8000 Partition function for the 47TiO16O isotopologue
p48ti16o.dat 24 8000 Partition function for the 48TiO16O isotopologue
p49ti16o.dat 24 8000 Partition function for the 49TiO16O isotopologue
p50ti16o.dat 24 8000 Partition function for the 50TiO16O isotopologue
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See also:
J/MNRAS/425/34 : ExoMol line lists for BeH, MgH and CaH (Yadin+, 2012)
J/MNRAS/434/1469 : ExoMol line lists for SiO (Barton+, 2013)
J/MNRAS/437/1828 : ExoMol line list for HCN and HNC (Barber+, 2014)
J/MNRAS/440/1649 : ExoMol line lists for CH4 (Yurchenko+, 2014)
J/MNRAS/442/1821 : ExoMol line list for KCl (Barton+, 2014)
J/MNRAS/445/1383 : ExoMol line list for phosphorus nitride (PN) (Yorke+, 2014)
J/MNRAS/446/2337 : ExoMol line lists for phosphine (PH3) (Sousa-Silva+, 2015)
J/MNRAS/448/1704 : ExoMol line lists for formaldehyde H2CO (Al-Refaie+, 2015)
J/MNRAS/449/3613 : ExoMol line lists for AlO (Patrascu+, 2015)
J/MNRAS/451/634 : ExoMol line lists for NaH and NaD (Rivlin+, 2015)
J/MNRAS/452/1702 : ExoMol line lists for HNO3 (Pavlyuchko+, 2015)
J/MNRAS/454/1931 : ExoMol line lists for CS isotopologues (Paulose+, 2015)
J/MNRAS/456/4524 : ExoMol line lists for CaO (Yurchenko+, 2016)
J/MNRAS/459/3890 : ExoMol line lists for SO2 (Underwood+, 2016)
J/MNRAS/461/1012 : ExoMol line lists for H216O2 (Al-Refaie+, 2016)
J/MNRAS/462/4300 : ExoMol XVII: SO3 (Underwood+, 2016)
J/MNRAS/463/771 : ExoMol. VO high-temperature spectrum (McKemmish+, 2016)
J/MNRAS/466/1363 : ExoMol line list for H218O and H217O (Polyansky+, 2017)
J/MNRAS/468/1717 : ExoMol molecular line lists for H3+ (Mizus+, 2017)
J/MNRAS/470/882 : ExoMol Line List XXI: Nitric Oxide (NO) (Wong+, 2017)
J/MNRAS/471/5025 : ExoMol line lists for 28SiH4 (Owens+, 2017)
J/MNRAS/473/5324 : ExoMol line lists. XXIV. SiH (Yurchenko+, 2018)
J/MNRAS/479/3002 : ExoMol line lists. XXIX. CH3Cl (Owens+, 2018)
J/MNRAS/486/2351 : ExoMol line lists. XXXII. MgO (Li+, 2019)
Byte-by-byte Description of file: t*.dat
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Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 12 I12 --- N' Upper state ID
14- 25 I12 --- N" Lower state ID
28- 37 E10.4 s-1 A Einstein A-coefficient of the transition
44- 57 F14.6 cm-1 nu Transition wavenumber
-------------------------------------------------------------------------------
Byte-by-byte Description of file: s*.dat
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Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 12 I12 --- N State ID, non-negative integer index
14- 25 F12.6 cm-1 E State energy term value in cm-1 (Marvel or Duo)
27- 32 I6 --- g Total state degeneracy
34- 40 I7 --- J J-quantum number J is the total angular
momentum excluding nuclear spin
44- 53 E10.6 --- gLande ? Lande-g factor
54 A1 --- n_gLande [i] i for infinity
56- 64 F9.6 s tau Lifetime
66 A1 --- par Total parity
70 A1 --- e/f e/f-rotationless-parity parity
72- 79 A8 --- State The label of the electronic state
81- 83 I3 --- v Vibrational quantum number
86- 87 I2 --- Lambda Projection of the electronic angular momentum
90- 91 I2 --- Sigma Projection of the electronic spin
94- 95 I2 --- Omega projection of the total angular momentum
97-108 F12.6 cm-1 Eduo State energy term value in cm-1 (Duo)
-------------------------------------------------------------------------------
Byte-by-byte Description of file: p*.dat
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Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 8 F8.1 K T Temperature in Kelvin
10- 24 F15.4 --- Q Parition function
-------------------------------------------------------------------------------
Acknowledgements:
S.N. Yurchenko, s.yurchenko(at)ucl.ac.uk
J. Tennyson, j.tennyson(at)ucl.ac.uk
(End) Patricia Vannier [CDS] 21-Aug-2019