J/MNRAS/461/1012 ExoMol line lists for H216O2 (Al-Refaie+, 2016)
ExoMol line lists. XV: A new hot line list for hydrogen peroxide.
Al-Refaie A.F., Polyansky O.L., Tennyson J., Yurchenko S.N.
<Mon. Not. R. Astron. Soc. 461, 1012 (2016)>
=2016MNRAS.461.1012A 2016MNRAS.461.1012A (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics
Keywords: molecular data - opacity - astronomical data bases: miscellaneous -
planets and satellites: atmospheres
Abstract:
A computed line list for hydrogen peroxide, H216O2, applicable
to temperatures up to T=1250K is presented. A semi-empirical high
accuracy potential energy surface is constructed and used with an ab
initio dipole moment surface as input TROVE to compute 7.5 million
rotational-vibrational states and around 20 billion transitions with
associated Einstein-A coefficients for rotational excitations up to
J=85. The result- ing APTY line list is complete for wavenumbers below
6000cm-1 (wavelength <1.67um) and temperatures up to 1250K.
Room-temperature spectra are compared with laboratory measurements and
data currently available in the HITRAN database and literature. Our
rms with line positions from the literature is 0.152cm-1 and our
absolute intensities agree better than 10%.
Description:
The data are in two parts. The first, h2o20-85.dat contains a list of
7,560,352 rovibrational states. Each state is labelled with: six
normal mode vibrational quantum numbers the torsional symmetry number
(tau) and the vibrational symmetry; three rotational quantum numbers
including the total angular momentum J and rotational symmetry; the
total symmetry quantum number Gamma and the running number in the same
J,Gamma block. In addition there are six local mode vibrational
numbers and the largest coefficient used to assign the state in
question. Each rovibrational 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 total degeneracy is also given to
facilitate the intensity calculations.
Because of their size, the transitions are listed in 60 separate
files, each containing all the transitions in a 100cm-1 frequency
range. These and their contents are ordered by increasing frequency.
The name of the file includes the lowest frequency in the range; thus
the a-0500.dat file contains all the transitions in the frequency
range 500-600cm-1.
The transition files 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 zipped, and need to be extracted before use.
There is a Fortran 90 programme, s_APTY.f90 which may be used to
generate synthetic spectra (see s_APTY.txt for details). Using this,
it is possible to generate absorption or emission spectra in either
'stick' form or else cross-sections convoluted with a gaussian with
the half-width at half maximum being specified by the user, or with a
the temperature-dependent doppler half-width. Sample input files
s_*.inp for use with s_APTY.f90 are supplied.
File Summary:
--------------------------------------------------------------------------------
FileName Lrecl Records Explanations
--------------------------------------------------------------------------------
ReadMe 80 . This file
h2o20-85.dat 150 7560352 Labelled rovibrational states (h2o2_0-85.dat)
s_apty.f90 172 585 Programme for generating spectra
s_sti750.inp 177 76 Illustration of 'stick' input file
s_dop296.inp 173 76 Illustration of 'doppl' input file
s_gau296.inp 175 76 Illustration of 'gauss' input file
s_bin750.inp 175 76 Illustration of 'bin' input file
s_pfu296.inp 175 76 Illustration of 'partfunc' input file
s_stick296.inp 175 76 Illustration of 'stick' input file
s_apty.txt 207 88 Explanation of input structure for s_APTY.f90
trans/* . 60 Individual transition files
--------------------------------------------------------------------------------
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/456/4524 : ExoMol line lists for CaO (Yurchenko+, 2016)
Byte-by-byte Description of file: h2o20-85.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 12 I12 --- i State ID, non-negative integer index,
starting at 1
14- 25 F12.6 cm-1 E State energy term value in cm-1
27- 32 I6 --- g Total state degeneracy
35- 40 I6 --- J [0/85] J-quantum number J$ is the total angular
momentum excluding nuclear spin
41- 55 D15.4 s L ?=-1 Lifetime in seconds (1)
58- 62 I5 --- G [1/8] Total symmetry in D2h(M),
Gamma =
A1g,A1u,B1g,B1u,B2g,B2u,B3g,B3u
64- 66 I3 --- v1 [0/10] normal mode vibrational quantum number
68- 70 I3 --- v2 [0/14] normal mode vibrational quantum number
72- 74 I3 --- v3 [0/14] normal mode vibrational quantum number
76- 78 I3 --- v4 [0/10] torsional excitation quantum number
80- 82 I3 --- v5 [0/10] normal mode vibrational quantum number
84- 86 I3 --- v6 [0/14] normal mode vibrational quantum number
87- 89 I3 --- t [0/10] torsional symmetry number
91- 93 I3 --- Gv [1/8] D2h(M) vi. symmetry Gamma(v) (local mode)
96- 98 I3 --- K [0/70] Projection of J on axis of molec. symmetry
101-103 I3 --- Pr [0/1] Rotational parity
106-110 I5 --- Gr [1/8] D2h(M) rot. symmetry Gamma(v) (local mode)
112-119 I8 --- N(Bl) [1/67238] Reference number in the polyad
123-126 F4.2 --- C2 [0.0/1.00] Square of the largest coefficient
128-130 I3 --- n1 [0/14] Local mode vibrational quantum number
132-134 I3 --- n2 [0/10] Local mode vibrational quantum number
136-138 I3 --- n3 [0/10] Local mode vibrational quantum number
140-142 I3 --- n4 [0/14] Local mode vibrational quantum number
144-146 I3 --- n5 [0/14] Local mode vibrational quantum number
148-150 I3 --- n6 [0/42] Local mode vibrational quantum number
--------------------------------------------------------------------------------
Note (1): If less than 0 (i.e. -1) then it is considered infinite or 'inf'.
If E (energy) is >6000cm-1 then L is incomplete and should be considered
as 'nan'.
-------------------------------------------------------------------------------
Byte-by-byte Description of file: trans/*
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------
Acknowledgements:
Ahmed F. Al-Refaie, ahmed.al-refaie.12(at)ucl.ac.uk
(End) Ahmed F. Al-Refaie [UCL], Patricia Vannier [CDS] 06-Jun-2016