J/MNRAS/470/882 ExoMol Line List XXI: Nitric Oxide (NO) (Wong+, 2017)
ExoMol Line List. XXI: Nitric Oxide (NO).
Wong A., Yurchenko S.N., Bernath P., Mueller H.S.P., McConkey S.,
Tennyson J.
<Mon. Not. R. Astron. Soc. 470, 882 (2017)>
=2017MNRAS.470..882W 2017MNRAS.470..882W (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics
Keywords: planetary systems - astronomical data bases -
physical data and processes
Abstract:
Line lists for the ground electronic ground state for the parent
isotopologue of nitric oxide and five other major isotopologues are
presented. The line lists are constructed using empirical energy
levels (and line positions) and high-level ab inito intensities. The
energy levels were obtained using a combination of two approaches,
from an effective Hamiltonian and from solving the rovibronic
Schroedinger equation variationally. The effective hamiltonian model
was obtained through a fit to the experimental line positions of NO
available in the literature for all six isotopologues using the
programs SPFIT and SPCAT. The variational model was built through a
least squares fit of the ab inito potential and spin-orbit curves to
the experimentally derived energies and experimental line positions of
the main isotopologue only using the Duo program. The ab inito
potential energy, spin-orbit and dipole moment curves (PEC, SOC and
DMC) are computed using high-level ab inito methods and the MARVEL
method is used to obtain energies of NO from experimental transition
frequencies. The line lists are constructed for each isotopologue
based on the use of the most accurate energy levels and the ab inito
DMC. Each line list covers a wavenumber range from 0-40000cm-1
with approximately 22,000 rovibronic states and 2.3-2.6 million
transitions extending to J=184.5 and v=51. The computed NO line
lists are the most comprehensive to date, covering a wider wavenumber
and temperature range compared to both the HITRAN and HITEMP
databases. These line lists are also more accurate than those used in
HITEMP. The full line lists are available from www.exomol.com.
Description:
The states files contain lists of rovibronic states. Each state is
labelled with the total angular momentum, state degeneracy, total
parity, vibrational quantum number, projection of the electronic, spin
and total angular momenta. Each 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 lifetimes and Lande-g factors are
also provided.
The transition files t_*dat contain four columns: the reference number
in the energy file of the upper state, that of the lower state, the
Einstein A coefficient of the transition and the transition
wavenumber. These entries are ordered by increasing frequency. The
energy file and the transitions files are bzipped, and need to be
extracted before use.
The p_*.dat files contain the partition functions for the six
isotopologues (0...5000K) tabulated in steps of 1K. The pf_param.dat
contains unitless expansion parameters a_i of the partition functions
extrapolated using the following form (Vidler & Tennyson, 2000,
J. Chem. Phys., 113, 9766): log10(Q) = sum_i a_i [log10(T)]^i
A sample programme to generate synthetic spectra from the ExoMol
format line lists can be obtained at www.exomol.com.
File Summary:
--------------------------------------------------------------------------------
FileName Lrecl Records Explanations
--------------------------------------------------------------------------------
ReadMe 80 . This file
pf_param.dat 106 11 Expanstion parameters of the partition functions
t_14n16o.dat 53 2281042 *Transition file (Einstein coefficients, 1/s)
for N(14)O(16)
t_14n17o.dat 53 2378578 *Transition file (Einstein coefficients, 1/s)
for N(14)O(17)
t_14n18o.dat 53 2471705 *Transition file (Einstein coefficients, 1/s)
for N(14)O(18)
t_15n16o.dat 53 2408920 *Transition file (Einstein coefficients, 1/s)
for N(15)O(16)
t_15n17o.dat 53 2516634 *Transition file (Einstein coefficients, 1/s)
for N(15)O(17)
t_15n18o.dat 53 2619513 *Transition file (Einstein coefficients, 1/s)
for N(15)O(18)
s_14n16o.dat 101 21688 Labelled rovibronic states for 14N16O
s_14n17o.dat 101 22292 Labelled rovibronic states for 14N17O
s_14n18o.dat 101 22848 Labelled rovibronic states for 14N18O
s_15n16o.dat 101 22466 Labelled rovibronic states for 15N16O
s_15n17o.dat 101 23106 Labelled rovibronic states for 15N17O
s_15n18o.dat 101 23698 Labelled rovibronic states for 15N18O
p_14n16o.dat 34 5000 Partition function of 14N16O
p_14n17o.dat 34 5000 Partition function of 14N17O
p_14n18o.dat 34 5000 Partition function of 14N18O
p_15n16o.dat 34 5000 Partition function of 15N16O
p_15n17o.dat 34 5000 Partition function of 15N17O
p_15n18o.dat 34 5000 Partition function of 15N18O
--------------------------------------------------------------------------------
Note on t_*: The transitions are sorted according with wavenumber.
--------------------------------------------------------------------------------
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/461/1012 : ExoMol line lists for H216O2 (Al-Refaie+, 2016)
J/MNRAS/462/4300 : ExoMol XVII: SO3 (Underwood+, 2016)
J/MNRAS/463/771 : ExoMol. VO high-temperature spectrum (McKemmish+, 2016)
J/MNRAS/466/1363 : ExoMol line list for H218O and H217O (Polyansky+, 2017)
J/MNRAS/468/1717 : ExoMol molecular line lists for H3+ (Mizus+, 2017)
Byte-by-byte Description of file: pf_param.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 4 I4 --- i Expansion parameter number
7- 21 F15.10 --- aiN14O16 Expansion parameter value for 14N16O
24- 38 F15.10 --- aiN14O17 Expansion parameter value for 14N17O
41- 55 F15.10 --- aiN14O18 Expansion parameter value for 14N18O
58- 72 F15.10 --- aiN15O16 Expansion parameter value for 15N16O
75- 89 F15.10 --- aiN15O17 Expansion parameter value for 15N17O
92-106 F15.10 --- aiN15O18 Expansion parameter value for 15N18O
--------------------------------------------------------------------------------
Byte-by-byte Description of file: t_*.dat
--------------------------------------------------------------------------------
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
41- 52 F12.6 cm-1 nu Transition wavenumber
--------------------------------------------------------------------------------
Byte-by-byte Description of file: s_*.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 12 I12 --- N State ID, non-negative integer index
14- 25 F12.6 cm-1 E State energy term value in cm-1
27- 32 I6 --- g Total state degeneracy
34- 40 F7.1 --- J [0/184.5] J-quantum number, the total angular
momentum excluding nuclear spin
42- 53 E12.4 s-1 tau ?=- Life time
56- 64 F9.6 --- Landeg Lande g-factor
66 A1 --- Par [±] Total parity
68 A1 --- e/f Rotationless-parity
71- 74 A4 --- State Notation of the electronic state
76- 80 I5 --- v State vibrational quantum number
82- 85 I4 --- Lambda Projection of electronic angular momentum
87- 91 F5.1 --- Sigma Projection of the electronic spin
93- 97 F5.1 --- Omega Projection of the total angular momentum
101 A1 --- e/c Empirical (e) or calculated (c)
--------------------------------------------------------------------------------
Byte-by-byte Description of file: p_*.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 13 F13.3 K T Temperature
15- 34 E20.8 --- Q Partition function
-------------------------------------------------------------------------------
Acknowledgements:
J. Tennyson, j.tennyson(at)ucl.ac.uk
S.N. Yurchenko, s.yurchenko(at)ucl.ac.uk
(End) Patricia Vannier [CDS] 19-May-2017