J/MNRAS/510/903 ExoMol molecular line lists. XLIV. SiO (Yurchenko+, 2022)
ExoMol line lists. XLIV. IR and UV line list for silicon monoxide (28Si15O).
Yurchenko S.N., Tennyson J., Syme A.-M., Adam A.Y., Clark V.H.J., Cooper B.,
Dobney C.P., Donnelly S.T.E., Gorman M.N., A.E. Lynas-Gray., Meltzer T.,
Owens A., Qu Q., Semenov M., Somogyi W., Upadhyay A., Wright S.,
Zapata Trujillo J.C.
<Mon. Not. R. Astron. Soc. 510, 903 (2022)>
=2022MNRAS.510..903Y 2022MNRAS.510..903Y (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics
Keywords: molecular data - opacity, astronomical data bases: miscellaneous -
planets and satellites: atmospheres - stars: low-mass
Abstract:
A new silicon monoxide (28Si16O) line list covering infrared,
visible and ultraviolet regions called SiOUVenIR is presented. This
line list extends the infrared EBJT ExoMol line list by including
vibronic transitions to the A1Π and E1Σ+ electronic
states. Strong perturbations to the A1{PI} band system are
accurately modelled through the treatment of 6 dark electronic states:
C1Σ-, D1Δ, a3Σ+, b3{PI}, e3Σ-
and d3Δ. Along with the X1Σ+ ground state, these 9
electronic states were used to build a comprehensive spectroscopic
model of SiO using a combination of empirical and ab initio curves,
including the potential energy (PE), spin-orbit (SO), electronic
angular momentum (EAM) and (transition) dipole moment curves. The ab
initio PE and coupling curves, computed at the multireference
configuration interaction (MRCI) level of theory, were refined by
fitting their analytical representations to 2617 experimentally
derived SiO energy levels determined from 97 vibronic bands belonging
to the X-X, E-X and A-X electronic systems through the MARVEL
procedure. 112 observed forbidden transitions from the C-X, D-X, e-X,
and d-X bands were assigned using our predictions, and these could be
fed back into the MARVEL procedure. The SiOUVenIR line list was
computed using published ab initio transition dipole moments for the
E-X and A-X bands; the line list is suitable for temperatures up to
10000K and for wavelengths longer than 140nm. SiOUVenIR is also
available from this ExoMol.
Description:
The data for SiO are in two parts. The first, st-sio.dat contains a
list of rovibronic states. Each state is labelled with the total
angular momentum, state degeneracy, uncertainties, lifetime, 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.
The transition file tr-sio.dat contains 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 pf-sio.dat file contains the partition function on a grid of 1K.
ExoMol uses the HITRAN convention, where the nuclear statistical
weights are included in the partition function as the corresponding
functors.
File Summary:
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FileName Lrecl Records Explanations
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ReadMe 80 . This file
tr-sio.dat 57 91395763 Transition file for SiO
st-sio.dat 125 174250 States file for SiO
pf-sio.dat 24 10000 Partition function for SiO
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Byte-by-byte Description of file: tr-sio.dat
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Bytes Format Units Label Explanations
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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: st-sio.dat
--------------------------------------------------------------------------------
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 (MARVELised)
30- 32 I3 --- g Total state degeneracy
38- 40 I3 --- J J-quantum number J is the total angular
momentum excluding nuclear spin
42- 53 F12.6 cm-1 unc Uncertainty
56- 65 E10.4 s tau ?=- Lifetime
66 A1 --- n_tau [I] I for infinity
67- 76 F10.4 --- g-Lande Labde-g factor
78 A1 --- par Total parity
81 A1 --- e/f e/f-rotationless-parity parity
83- 90 A8 --- State The label of the electronic state
94- 96 I3 --- v Vibrational quantum number
99-100 I2 --- Lambda Projection of the electronic angular momentum
103-104 I2 --- Sigma Projection of the electronic spin
107-108 I2 --- Omega projection of the total angular momentum
110-111 A2 --- label 'Ma' is for MARVEL and 'Ca' is for Calculated
114-125 F12.6 cm-1 Eori State energy term value in cm-1 (original)
-------------------------------------------------------------------------------
Byte-by-byte Description of file: pf-sio.dat
--------------------------------------------------------------------------------
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] 22-Nov-2021