J/MNRAS/445/1383 ExoMol line list for phosphorus nitride (PN) (Yorke+, 2014)
Exomol molecular line lists.
VI: A high temperature line list for phosphorus nitride.
Yorke L., Yurchenko S.N., Lodi L., Tennyson J.
<Mon. Not. R. Astron. Soc. 445, 1383 (2014)>
=2014MNRAS.445.1383Y 2014MNRAS.445.1383Y
ADC_Keywords: Atomic physics
Keywords: molecular data - opacity - astronomical data bases: miscellaneous -
planets and satellites: atmospheres - stars: low-mass
Abstract:
Accurate rotational-vibrational line lists for two isotopologues of PN
in their ground electronic states are computed. The line lists are
produced using an empirical potential energy curve obtained by fitting
to the experimental transition frequencies available in the literature
in conjunction with an accurate, high level ab initio dipole moment
curve. In these calculations the programs DPotFit and LEVEL 8.0 were
used. The new line lists reproduce the experimental wavenumbers with a
root-mean-square error of 0.004cm-1. The line lists cover the
frequency range 0-51000cm-1, contain almost 700000 lines each and
extend up to a maximum vibrational level of v=66 and a maximum
rotational level of J=357. They should be applicable for a large range
of temperature up to, at least, 5000K. These new line lists are used
to simulate spectra for PN at a range of temperatures and are
deposited in the Strasbourg data centre. This work is part of the
ExoMol project (2012MNRAS.425...21T 2012MNRAS.425...21T).
Description:
The data are in two parts: .states contain lists of rovibrational
states of PN. Each state is labelled with the total angular momentum J
and the vibrational quantum number v and represented by a unique
number, which is the number of the row in which it appears in the
.states 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.
The transition files .trans contain transitions given by three
columns: the reference number in the energy file of the upper state
for the isotopologue in question; that of the lower state; and the
Einstein A coefficient of the transition. The transitions ordered by
increasing frequency.
There is a Fortran 90 programme, spectrum_exomol.f90 which may be used
to generate synthetic spectra (see spectrum_exomol.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 with spectrum_exomol.f90 are supplied.
File Summary:
--------------------------------------------------------------------------------
FileName Lrecl Records Explanations
--------------------------------------------------------------------------------
ReadMe 80 . This file
s_exomol.f90 142 558 Programme for generating spectra
s_sti300.inp 177 17 Illustration of 'stick' input file
s_dop300.inp 175 18 Illustration of 'doppl' input file
gauss300.inp 175 18 Illustration of 'gauss' input file
s_bin300.inp 176 17 Illustration of 'bin' input file
s_pfu300.inp 159 17 Illustration of 'partfunc' input file
s_exomol.txt 132 88 Explanation of the input for s_exomol.f90
states14.dat 48 13949 Labelled rovibrational states for P14N
states15.dat 48 14623 Labelled rovibrational states for P15N
trans-14.dat 36 692019 Frequency-ordered transitions, P14N
trans-15.dat 36 743114 Frequency-ordered transitions, P15N
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See also:
VI/127 : High accuracy line list of HDO (Voronin+ 2009)
VI/133 : A variationally computed hot NH3 line list - BYTe
(Yurchenko+, 2011)
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 NaCl and KCl (Barton+, 2014)
J/MNRAS/446/2337 : ExoMol line list for PH3 (Sousa-Silva+, 2015)
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)
http://www.exomol.com : ExoMol Home Page
Byte-by-byte Description of file: states14.dat states15.dat
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Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
8- 12 I5 --- i [1/14623] State ID, non-negative integer index,
starting at 1
14- 25 F12.6 cm-1 E [0/81295] State energy term value
29- 32 I4 --- g [4/4398] Total state degeneracy
38- 40 I3 --- J [0/366] J-quantum number is the total angular
momentum excluding nuclear spin
47- 48 I2 --- v [0/68] Local mode vibrational quantum number
-------------------------------------------------------------------------------
Byte-by-byte Description of file: trans-14.dat trans-15.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
8- 12 I5 --- i1 [2/14623] Upper state ID
21- 25 I5 --- i0 [1/14622] Lower state ID
27- 36 E10.5 s-1 A Einstein A-coefficient of the transition
--------------------------------------------------------------------------------
Acknowledgements:
S.N. Yurchenko, s.yurchenko(at)chemie.tu-dresden.de
J. Tennyson, j.tennyson(at)ucl.ac.uk
References:
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/427/1828
Yurchenko et al., 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
Sousa-Silva et al., Paper VII 2015MNRAS.446.2337A 2015MNRAS.446.2337A, Cat. J/MNRAS/446/2337
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/451/5153
(End) Sergei Yurchenko [Univ. Col. London], Patricia Vannier [CDS] 19-Sep-2014