J/MNRAS/446/2337 ExoMol line lists for phosphine (PH3) (Sousa-Silva+, 2015)
ExoMol line lists.
VII: The rotation-vibration spectrum of phosphine up to 1500 K.
Sousa-Silva C., Al-Refaie A.F., Tennyson J., Yurchenko S.N.
<Mon. Not. R. Astron. Soc. 446, 2337 (2015)>
=2015MNRAS.446.2337S 2015MNRAS.446.2337S
ADC_Keywords: Models, atmosphere ; Spectra, infrared; Spectra, ultraviolet
Keywords: exoplanets - sunspots - brown dwarfs - cool stars - opacity -
line list - molecular spectra - diatomics - ab initio - PH3 -
dipole moment - potential energy - phosphine - cross-sections
Abstract:
A comprehensive hot line list is calculated for 31PH3 in its
ground electronic state. This line list, called SAlTY, contains almost
16.8 billion transitions between 7.5 million energy levels and it is
suitable for simulating spectra up to temperatures of 1500K. It covers
wavelengths longer than 1um and includes all transitions to upper
states with energies below hc.18000cm-1 and rotational excitation
up to J=46. The line list is computed by variational solution of the
Schrodinger equation for the rotation-vibration motion employing the
nuclear-motion program TROVE. A previously reported ab initio dipole
moment surface is used as well as an updated 'spectroscopic' potential
energy surface (PES), obtained by refining an existing ab initio
surface through least-squares fitting to the experimentally derived
energies. Detailed comparisons with other available sources of
phosphine transitions confirms SAlTY's accuracy and illustrates the
incompleteness of previous experimental and theoretical compilations
for temperatures above 300K. Atmospheric models are expected to
severely underestimate the abundance of phosphine in disequilibrium
environments, and it is predicted that phosphine will be detectable in
the upper troposphere of many substellar objects. This list is
suitable for modelling atmospheres of many astrophysical environments,
namely carbon stars, Y dwarfs, T dwarfs, hot Jupiters and solar system
gas giant planets. It is available in full as supplementary data to
the article and at www.exomol.com.
Description:
The data are in two parts. The first, ph3_0-46.dat contains a list of
9,787,832 rovibrational states.
Each state is labelled with: 6 normal mode vibrational quantum
numbers, 1 multiplexed L quantum number and the vibrational symmetry;
three rotational quantum numbers including the total angular momentum
J, the projection of J in the z-axis K,rotational symmetry and the
total symmetry quantum number Gamma In addition there are nine 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 100 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-00500.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_SAlTY.f90 which may be used to
generate synthetic spectra (see s_SAlTY.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_SAlTY.f90 are supplied.
File Summary:
--------------------------------------------------------------------------------
FileName Lrecl Records Explanations
--------------------------------------------------------------------------------
ReadMe 80 . This file
s_SAlTY.f90 172 585 Programme for generating spectra
s_sti750.inp 177 117 Illustration of 'stick' input file
s_stick296.inp 175 117 Illustration of 'stick' input file
s_dop296.inp 175 117 Illustration of 'doppl' input file
s_gau296.inp 175 117 Illustration of 'gauss' input file
s_bin750.inp 175 117 Illustration of 'bin' input file
s_pfu296.inp 175 117 Illustration of 'partfunc' input file
s_SAlTY.txt 186 85 Explation of input structure for s_SAlTY.f90
ph3_0-46.dat 122 9787832 Labelled rovibrational states
fot/* . 100 *Individual file of frequency-ordered transitions
--------------------------------------------------------------------------------
Note on fot/*: Files are labelled a-NNNNN.dat. Each file corresponds to
frequency-ordered transitions, NNNNN - NNNNN+100 cm-1.
--------------------------------------------------------------------------------
See also:
J/MNRAS/425/34 : ExoMol line list for BeH, MgH and CaH (Yadin+, 2012)
J/MNRAS/434/1469 : ExoMol line list for SiO (Barton+, 2013)
J/MNRAS/437/1828 : ExoMol line list for HCN and HNC (Barber+, 2014)
J/MNRAS/440/1649 : ExoMol line list for CH4 (Yurchenko+, 2014)
J/MNRAS/442/1821 : ExoMol line list for NaCl and KCl (Barton+, 2014)
J/MNRAS/445/1383 : ExoMol line list for PN (Yorke+, 2014)
J/MNRAS/448/1704 : ExoMol line lists for H2CO (Al-Refaie+, 2015)
J/MNRAS/449/3613 : ExoMol line lists for AlO (Patrascu+, 2015)
J/MNRAS/451/5153 : ExoMol line lists for NaH and NaD (Rivlin+, 2015)
www.exomol.com : ExoMol Home Page
Byte-by-byte description of files: ph3_0-46.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 12 I12 --- i [1/9787832] State ID (non-negative integer index)
14- 25 F12.6 cm-1 E [0/24880] State energy term value
27- 32 I6 --- g [8/744] Total state degeneracy
34- 39 I6 --- J [0/46] J-quantum number, the total angular
momentum excluding nuclear spin
43- 45 I3 --- G [1/3] Γtot, total symmetry in C3v(M)
49- 51 I3 --- K [0/46] Projection of J in z-axis
55- 57 I3 --- Gr [0/3] Γrot, symmetry of the rotational
contribution in C3v(M) (local mode)
60- 62 I3 --- L [0/26] L multiplexed quantum number, projection
of the total vibrational angular momentum
64- 66 I3 --- v1 [0/10] normal mode vibrational quantum number
68- 70 I3 --- v2 [0/16] normal mode vibrational quantum number
72- 74 I3 --- v3 [0/10] normal mode vibrational quantum number
76- 78 I3 --- v4 [0/16] normal mode vibrational quantum number
80- 82 I3 --- L3 [0/10] L3 vibrational quantum number
corresponding to v3
84- 86 I3 --- L4 [0/16] L4 vibrational quantum number
corresponding to v4
89- 92 I4 --- Gv [1/3] Γvib, symmetry of the vibrational
contribution in C3v(M) (local mode)
95- 98 F4.2 --- C2 [0/1] Square of the largest coefficient
100-102 I3 --- n1 [0/10] Local mode vibrational quantum number s1
104-106 I3 --- n2 [0/10] Local mode vibrational quantum number s2
108-110 I3 --- n3 [0/10] Local mode vibrational quantum number s3
112-114 I3 --- n4 [0/16] Local mode vibrational quantum number b1
116-118 I3 --- n5 [0/16] Local mode vibrational quantum number b2
120-122 I3 --- n6 [0/16] Local mode vibrational quantum number b3
-------------------------------------------------------------------------------
Byte-by-byte description of file: fot/*
-------------------------------------------------------------------------------
Bytes Format Units Label Explanations
-------------------------------------------------------------------------------
1- 12 I12 --- i0 [1/9787832] Upper state ID
14- 25 I12 --- i1 [1/9787832] Lower state ID
27- 36 E10.5 s-1 A Einstein A-coefficient of the transition
-------------------------------------------------------------------------------
Acknowledgements:
Clara Sousa-Silva,
Ahmed F. Al-Refaie, ahmed.al-refaie.12(at)ucl.ac.uk
S.N. Yurchenko, s.yurchenko(at)chemie.tu-dresden.de
J. Tennyson, j.tennyson(at)ucl.ac.uk
References:
Tennyson & Yurchenko, 2012MNRAS.425...21T 2012MNRAS.425...21T
Yadin et al., Paper I 2012MNRAS.425...34Y 2012MNRAS.425...34Y, Cat. J/MNRAS/425/34
Barton et al., Paper II 2013MNRAS.434.1469B 2013MNRAS.434.1469B, Cat. J/MNRAS/434/1469
Barber et al., Paper III 2014MNRAS.437.1828B 2014MNRAS.437.1828B, Cat. J/MNRAS/437/1828
Yurchenko & Tennyson, Paper IV 2014MNRAS.440.1649Y 2014MNRAS.440.1649Y, Cat. J/MNRAS/440/1649
Barton et al., Paper V 2014MNRAS.442.1821B 2014MNRAS.442.1821B, Cat. J/MNRAS/442/1821
Yorke et al., Paper VI 2014MNRAS.445.1383Y 2014MNRAS.445.1383Y, Cat, J/MNRAS/445/1383
Al-Refaie et al., Paper VIII 2015MNRAS.448.1704A 2015MNRAS.448.1704A, Cat. J/MNRAS/448/1704
Patrascu et al., Paper IX 2015MNRAS.449.3613P 2015MNRAS.449.3613P, Cat. J/MNRAS/449/3613
Rivlin et al., Paper X 2015MNRAS.451.5153R 2015MNRAS.451.5153R, Cat. J/MNRAS/451/515
(End) Clara Sousa-Silva [Univ. Col. London], Patricia Vannier [CDS] 26-Nov-2014