J/MNRAS/478/270 ExoMol line lists. Spectra of SH and NS (Yurchenko+, 2018)
ExoMol molecular line lists. XXV: Spectra of SH and NS.
Yurchenko S.N., Bond W., Gorman M.N., Lodi L., McKemmish L.K., Nunn W.,
Shah R., Tennyson J.
<Mon. Not. R. Astron. Soc. 478, 270 (2018)>
=2018MNRAS.478..270Y 2018MNRAS.478..270Y (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics
Keywords: molecular data - opacity, astronomical data bases: miscellaneous -
planets and satellites: atmospheres - stars: low-mass
Abstract:
Line lists for sulphur containing molecules SH (the mercapto radical)
and NS are computed as part of the ExoMol project. These line lists
consider transitions within the ground electronic state for
isotopologues of SH and NS. Ab initio potential energy (PEC), and
spin-orbit coupling (SOC) curves are computed and then improved by
fitting to experimentally observed transitions. Fully ab initio dipole
moment curves (DMCs) computed at the high level of theory are used to
produce the final line list. For SH, our fit gives a root-mean-square
(rms) error of 0.03cm-1 between the observed (vmax=4, Jmax=34.5)
and calculated transitions wavenumbers; this is extrapolated such that
all possible X bound states are considered. For 32SH the resulting
line list contains about 81,000 transitions and 2300 rovibronic
states, considering levels up to vmax=14 and Jmax=60.5. For NS the
refinement using a combination of experimentally-determined
frequencies and derived energy levels rms errors of 0.002cm-1 and
0.03cm-1, respectively. Each NS calculated line lists includes around
3.2 million transitions and 31000 rovibronic states with a
vibrational range up to v=53 and rotational range to J=235.5 which
covers up to 39000cm-1. Both line lists should be complete for
temperatures up to 5000K. Example spectra simulated using this line
list are shown and comparisons made to the existing data in the CDMS
database.
Description:
The data for each isotopologue are in two parts. The first, s_*
contain lists of rovibronic states. Each state is labelled with the
total angular momentum, state degeneracy, life time, 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 files t_* 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_* files contain partition functions 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
t_14n32s.dat 56 2755796 Transition file for NS: 14N-32S isotopologue
t_14n33s.dat 56 2795487 Transition file for NS: 14N-33S isotopologue
t_14n34s.dat 56 2831482 Transition file for NS: 14N-34S isotopologue
t_14n36s.dat 56 2901113 Transition file for NS: 14N-36S isotopologue
t_15n32s.dat 56 2957016 Transition file for NS: 15N-32S isotopologue
t_32s2h.dat 56 221409 Transition file for SH: 32S-D isotopologue
t_33s1h.dat 56 81423 Transition file for SH: 33S-H isotopologue
t_34s1h.dat 56 81393 Transition file for SH: 34S-H isotopologue
t_36s1h.dat 56 81813 Transition file for SH: 36S-H isotopologue
s_14n32s.dat 101 31502 States file for NS: 14N-32S isotopologue
s_14n33s.dat 101 31802 States file for NS: 14N-33S isotopologue
s_14n34s.dat 101 32089 States file for NS: 14N-34S isotopologue
s_14n36s.dat 101 32620 States file for NS: 14N-36S isotopologue
s_15n32s.dat 101 33051 States file for NS: 15N-32S isotopologue
s_32s2h.dat 101 4532 States file for SH: 32S-D isotopologue
s_33s1h.dat 101 2326 States file for SH: 33S-H isotopologue
s_34s1h.dat 101 2328 States file for SH: 34S-H isotopologue
s_36s1h.dat 101 2334 States file for SH: 36S-H isotopologue
p_14n32s.dat 25 5000 Partition function for NS: 14N-32S isotopologue
p_14n33s.dat 25 5000 Partition function for NS: 14N-33S isotopologue
p_14n34s.dat 25 5000 Partition function for NS: 14N-34S isotopologue
p_14n36s.dat 25 5000 Partition function for NS: 14N-36S isotopologue
p_15n32s.dat 25 5000 Partition function for NS: 15N-32S isotopologue
p_32s2h.dat 25 5000 Partition function for SH: 32S-D isotopologue
p_33s1h.dat 25 5000 Partition function for SH: 33S-H isotopologue
p_34s1h.dat 25 5000 Partition function for SH: 34S-H isotopologue
p_36s1h.dat 25 5000 Partition function for SH: 36S-H isotopologue
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See also:
J/MNRAS/425/34 : ExoMol line lists. BeH, MgH and CaH (Yadin+, 2012)
J/MNRAS/434/1469 : ExoMol line lists. SiO (Barton+, 2013)
J/MNRAS/437/1828 : ExoMol line lists. HCN and HNC (Barber+, 2014)
J/MNRAS/440/1649 : ExoMol line lists. CH4 (Yurchenko+, 2014)
J/MNRAS/442/1821 : ExoMol line lists. KCl (Barton+, 2014)
J/MNRAS/445/1383 : ExoMol line lists. Phosphorus nitride (PN) (Yorke+, 2014)
J/MNRAS/446/2337 : ExoMol line lists. Phosphine (PH3) (Sousa-Silva+, 2015)
J/MNRAS/448/1704 : ExoMol line lists. Formaldehyde H2CO (Al-Refaie+, 2015)
J/MNRAS/449/3613 : ExoMol line lists. AlO (Patrascu+, 2015)
J/MNRAS/451/634 : ExoMol line lists. NaH and NaD (Rivlin+, 2015)
J/MNRAS/452/1702 : ExoMol line lists. HNO3 (Pavlyuchko+, 2015)
J/MNRAS/454/1931 : ExoMol line lists. CS isotopologues (Paulose+, 2015)
J/MNRAS/456/4524 : ExoMol line lists. CaO (Yurchenko+, 2016)
J/MNRAS/459/3890 : ExoMol line lists. SO2 (Underwood+, 2016)
J/MNRAS/460/4063 : ExoMol line lists. H2S AYT2 (Yurchenko+, 2016)
J/MNRAS/461/1012 : ExoMol line lists. H216O2 (Al-Refaie+, 2016)
J/MNRAS/462/4300 : ExoMol line lists. SO3 (Underwood+, 2016)
J/MNRAS/463/771 : ExoMol. VO high-temperature spectrum (McKemmish+, 2016)
J/MNRAS/466/1363 : ExoMol line lists. H218O and H217O (Polyansky+ 2017)
J/MNRAS/468/1717 : ExoMol line lists. H3+ (Mizus+, 2017)
J/MNRAS/470/882 : ExoMol line lists. Nitric Oxide (NO) (Wong+, 2017)
J/MNRAS/472/3648 : ExoMol line lists. PO and PS spectra (Prajapat+, 2017)
Byte-by-byte Description of file: t_*.dat
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Bytes Format Units Label Explanations
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1- 12 I12 --- N0 Upper state ID
13- 24 I12 --- N1 Lower state ID
27- 36 E10.4 s-1 A Einstein A-coefficient of the transition
38- 56 F19.6 cm-1 nu Transition wavenumber
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Byte-by-byte Description of file: s_*.dat
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Bytes Format Units Label Explanations
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1- 12 I12 --- N State ID, non-negative integer index
14- 25 F12.6 cm-1 E State energy term value in cm-1
27- 32 I6 --- g Total state degeneracy
34- 40 F7.1 --- J J-quantum number J is the total angular
momentum excluding nuclear spin
44- 53 E10.4 s tau ? Life time
54 A1 --- n_tau [i] i for infinity
55- 63 F9.6 --- Landeg Lande g-factor
65 A1 --- par [±] Total parity
67 A1 --- e/f e/f-rotationless-parity parity
69- 76 A8 --- State The label of the electronic state
80- 82 I3 --- v Vibrational quantum number
84- 85 I2 --- Lambda Projection of the electronic angular momentum
89- 93 F5.1 --- Sigma Projection of the electronic spin
97-101 F5.1 --- Omega projection of the total angular momentum
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Byte-by-byte Description of file: p_*.dat
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Bytes Format Units Label Explanations
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1- 9 F9.1 K T Temperature in Kelvin
11- 25 F15.4 --- Q Partition function
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Acknowledgements:
S.N. Yurchenko, s.yurchenko(at)ucl.ac.uk
J. Tennyson, j.tennyson(at)ucl.ac.uk
(End) Patricia Vannier [CDS] 18-Apr-2018