J/MNRAS/466/1363 ExoMol line list for H218O and H217O (Polyansky+, 2017)
ExoMol molecular line lists. XIX:
high-accuracy computed hot line lists for H218O and H217O.
Polyansky O.L., Kyuberis A.A., Lodi L., Tennyson J., Yurchenko S.N.,
Ovsyannikov R.I., Zobov N.F.
<Mon. Not. R. Astron. Soc. 466, 1363 (2017)>
=2017MNRAS.466.1363P 2017MNRAS.466.1363P (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:
Hot line lists for two isotopologues of water, H218O and
H217O, are presented. The calculations employ newly constructed
potential energy surfaces (PES), which take advantage of a novel
method for using the large set of experimental energy levels for
H216O to give high-quality predictions for H218O and
H217O. This procedure greatly extends the energy range for which a
PES can be accurately determined, allowing an accurate prediction of
higher lying energy levels than are currently known from direct
laboratory measurements. This PES is combined with a high-accuracy, ab
initio dipole moment surface of water in the computation of all energy
levels, transition frequencies and associated Einstein A coefficients
for states with rotational excitation up to J=50 and energies up to
30000cm-1. The resulting HotWat78 line lists complement the
well-used BT2 H216O line list.
Description:
Two line lists HotWat78 are reported, for H2O-17 and H2O-18. Each line
list is in two parts, a states file and transition file. The first
contains a list of rovibrational states. Each state is labelled with 3
vibrational (v1, v2, v3), 3 rotational (J, Ka, Kc) quantum numbers and
a total symmetry. "-2" indicates that the quantum numbers are not
available. The total degeneracy is given to facilitate the intensity
calculations.
Because of their size, the transitions are listed in 30 separate files
(for each molecule), each containing all the transitions in a
1000cm-1 frequency range. These and their contents are ordered by
increasing frequency. The name of the file includes the highest
frequency in the range and the isotopic number of oxygen; thus the
a-060-17.dat file contains all the transitions of H2O17 in the
frequency range 5000-6000cm-1 but not including 5000cm-1.
The transition files a-xxxxxx.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 6000K.
File Summary:
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FileName Lrecl Records Explanations
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ReadMe 80 . This file
h2o-17.dat 65 222811 Labelled rovibrational states of H2O-17
h2o-18.dat 65 224311 Labelled rovibrational states of H2O-18
h172o-pf.dat 26 6000 Partition functions of H2O-17 in steps 1K
h182o-pf.dat 26 6000 Partition functions of H2O-18 in steps 1K
trans/* . 60 *2x30 Transition files (Einstein coefficients,
1/s) divided into 1000 cm-1 frequency pieces.
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Note on trans/*: a_xxx-17.dat and a_xxx-18.dat. The transitions are sorted
according with wavenumber. xxx indicates the upper wavenumber bound;
17 and 18 indicate the 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/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: h2o-17.dat h2o-18.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
42- 44 I3 --- Ka ?=-2 Asymmetric top quantum number (QN)
-2 if not present
46- 48 I3 --- Kc ?=-2 Asymmetric top QN; -2 if not present
50- 52 I3 --- v1 ?=-2 Symmetric stretch QN; -2 if not present
54- 56 I3 --- v2 ?=-2 Symmetric bend QN; -2 if not present
58- 60 I3 --- v3 ?=-2 Asymmetric stretch QN; -2 if not present
63- 65 A3 --- G A label indicating the total symmetry (C2v)
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Byte-by-byte Description of file: h172o-pf.dat h182o-pf.dat
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Bytes Format Units Label Explanations
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1- 9 F9.2 K T Temperature
11- 26 E16.8 --- 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
14 - 25 I12 --- i' Lower state ID
27 - 36 E10.4 s-1 A Einstein A-coefficient of the transition
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Acknowledgements:
J. Tennyson, j.tennyson(at)ucl.ac.uk
(End) Patricia Vannier [CDS] 23-Jan-2017