J/MNRAS/462/4300 ExoMol. XVII: SO3 (Underwood+, 2016)
ExoMol. XVII: The rotation-vibration spectrum of hot SO3
Underwood D.S., Yurchenko S.N., Tennyson J., Al-Refaie A.F., Clausen S.,
Fateev A.
<Mon. Not. R. Astron. Soc. 462, 4300 (2016)>
=2016MNRAS.462.4300U 2016MNRAS.462.4300U (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics
Keywords: molecular data - opacity - astronomical data bases: miscellaneous -
planets and satellites: atmospheres
Abstract:
Sulphur trioxide (SO3) is a trace species in the atmospheres of the
Earth and Venus, as well as being an industrial product and an
environmental pollutant. A variational line list for 32S16O3,
named UYT2, is presented containing 21 billion vibration-rotation
transitions. UYT2 can be used to model infrared spectra of SO3 at
wavelengths longwards of 2um (nu<5000cm-1) for temperatures up to
800K. Infrared absorption cross-sections recorded at 300 and 500 C are
used to validate the UYT2 line list. The intensities in UYT2 are
scaled to match the measured cross-sections. The line list is made
available in electronic form as supplementary data to this article and
at www.exomol.com.
Description:
Because of their size, the transitions are listed in 500 separate
files, each containing all the transitions in a 10cm-1 frequency
range. These and their contents are ordered by increasing frequency.
The name of the file includes the highest frequency in the range; thus
the a-4690.dat file contains all the transitions of SO3 in the
frequency range 4680-4690cm-1 but not including 4680cm-1.
The transition files a-xxxx.dat contain three columns: the reference
number in the energy file of the upper state, that of the lower state
and the Einstein A coefficient of the transition. The energy file and
the transitions files are bzipped, and need to be extracted before
use.
We also provide the partition functions for each molecule in the range
0 to 1000K.
File Summary:
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FileName Lrecl Records Explanations
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ReadMe 80 . This file
so3_uyt2.dat 90 18530508 Labelled rovibrational states of SO3
so3-pf.dat 26 1001 Partition functions of SO3 in steps 1K
trans/* . 500 *500 Transition files (Einstein coefficients,
1/s) divided into 10cm-1 frequency pieces
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Note on trans/*: The transitions are sorted according with wavenumber.
xxxxx indicates the upper wavenumber bound.
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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/460/4063 : ExoMol line list for H2S AYT2 (Yurchenko+, 2016)
J/MNRAS/461/1012 : ExoMol line lists for H216O2 (Al-Refaie+, 2016)
J/MNRAS/463/771 : ExoMol. VO high-temperature spectrum (McKemmish+, 2016)
Byte-by-byte Description of file: so3_uyt2.dat
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Bytes Format Units Label Explanations
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1- 12 I12 --- i Energy level index
14- 25 F12.6 cm-1 E State energy in wavenumbers
27- 32 I6 --- Gtot Total state degeneracy
34- 40 I7 --- J Rotational quantum number
43- 44 I2 --- Gtot3 Total symmetry in D3h(M): 1=A1,4=A2
46- 48 I3 --- K Projection of J on to the z-axis
51- 52 I2 --- Grot Rotational symmetry in D3h(M):
1=A1',2=A2',3=E',4=A1",5=A2",6=E"
55- 56 I2 --- v1 Local mode vibrational quantum number
58- 59 I2 --- v2 Local mode vibrational quantum number
61- 62 I2 --- v3 Local mode vibrational quantum number
64- 65 I2 --- v4 Local mode vibrational quantum number
67- 68 I2 --- v5 Local mode vibrational quantum number
70- 71 I2 --- v6 Local mode vibrational quantum number
74- 75 I2 --- n1 Normal mode vibrational quantum number
77- 78 I2 --- n2 Normal mode vibrational quantum number
80- 81 I2 --- n3 Normal mode vibrational quantum number
83- 84 I2 --- n4 Normal mode vibrational quantum number
86- 87 I2 --- L3 Projection of the vibrational angular momenta
89- 90 I2 --- L4 Projection of the vibrational angular momenta
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Byte-by-byte Description of file: so3-pf.dat
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Bytes Format Units Label Explanations
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2- 10 F9.2 K T Temperature
13- 26 E14.8 --- Q Partition function
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Byte-by-byte description of file: trans/*
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Bytes Format Units Label Explanations
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1 - 12 I12 --- i" Upper state ID
13 - 24 I12 --- i' Lower state ID
26 - 35 E10.4 s-1 A Einstein A-coefficient of the transition
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Acknowledgements:
J. Tennyson, j.tennyson(at)ucl.ac.uk
S. Yurchenko, s.yurchenko(at)ucl.ac.uk
(End) Patricia Vannier [CDS] 23-Jan-2017