J/MNRAS/490/4638 ExoMol molecular line lists. XXXV. NH3 (Coles+, 2019)
ExoMol molecular line lists.
XXXV: A rotation-vibration line list for hot ammonia.
Coles P.A., Yurchenko S.N., Tennyson J.
<Mon. Not. R. Astron. Soc. 490, 4638 (2019)>
=2019MNRAS.490.4638C 2019MNRAS.490.4638C (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:
A new hot line list for 14NH3 is presented. The line list CoYuTe was
constructed using an accurate, empirically refined potential energy
surface and a CCSD(T)/aug-cc-pVQZ ab initio dipole moment surface of
ammonia, previously reported. The line list is an improvement of the
ammonia line list BYTe (Yurchenko et al., 2011MNRAS.413.1828Y 2011MNRAS.413.1828Y, Cat.
VI/133). The CoYuTe line list covers wavenumbers up to 20000cm-1,
i.e. wavelengths above 0.5 um for temperatures up to 1500K.
Comparisons with the high temperature experimental data from the
literature show excellent agreement for wavenubmers below 6000cm-1.
The CoYuTe line list contains 16.9 billion transitions.
Description:
The states file st-nh3.dat (14N-1H3CoYoTe.states) contains a list of
rovibrational states. Each state is labelled with normal as well TROVE
local mode vibrational quantum numbers and the vibrational symmetry;
three rotational quantum numbers including the total angular momentum
J and rotational symmetry; the total symmetry quantum number Gamma.
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 200 separate
files, each containing all the transitions in a 100cm-1 frequency
range. These transition files 14N-1H3CoYoTe*.trans contain the
Ammonia lines consisting of three 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 name of the file
includes the lowest frequency in the range; thus the
14N-1H3CoYuTe00500-00600.trans file contains all the transitions
in the frequency range 500-600cm-1.
The energy file and the transitions files are bzipped, and need to be
extracted before use.
A programme ExoCross to generate synthetic spectra from these line
lists can be obtained at www.exomol.com.
File Summary:
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FileName Lrecl Records Explanations
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ReadMe 80 . This file
st-14nh3.dat 156 5095730 Labelled ro-vibrational states for 14NH3
pf-nh3.dat 24 2000 Partition function for NH3
trans/* . 200 Transition files for 14NH3
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See also:
VI/133 : A variationally computed hot NH3 line list - BYTe (Yurchenko+, 2011)
Byte-by-byte Description of file: st-14nh3.dat
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Bytes Format Units Label Explanations
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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
34- 40 I7 --- J [0/43] J-quantum number J$ is the total
angular momentum excluding nuclear spin
42 A1 --- p [-/+] Total inversion parity of the state
45 I1 --- G [1/6] Total symmetry in D3h(M),
Gamma=1,2,3,4,5,6=A1',A2',E',A1",A2",E"
49- 56 I8 --- NN Counting number in the (J,Gamma) block
60- 63 I4 --- n1a Symmetric stretch quantum number (normal mode)
64- 67 I4 --- n2a Symmetric bend quantum number (normal mode)
68- 71 I4 --- n3a Asymmetric stretch quantum number (normal mode)
72- 75 I4 --- n4a Asymmetric bend quantum number (normal mode)
78- 81 I4 --- n5a Asymmetric stretch vibrarional angular
momentum QN (normal mode)
83- 85 I3 --- n6a Asymmetric bend vibrarional angular momentum QN
(normal mode)
89- 90 I2 --- n7a Inversion parity (0 or 1)
95- 97 I3 --- J2 Total angular momentum
99-101 I3 --- K Projection of $J$ on molecular symmetry axis
103-105 I3 --- Pr Rotational parity (0 or 1)
110-112 I3 --- n1b Local mode stretching QN
113-116 I4 --- n2b Local mode stretching QN
117-120 I4 --- n3b Local mode stretching QN
121-124 I4 --- n4b Local mode asymetric bending QN
125-128 I4 --- n5b Local mode asymetric bending QN
129-132 I4 --- n6b Local mode torsional QN
137-138 I2 --- Gv Vibrational symmetry (local mode)
145-156 F12.6 cm-1 ET TROVE energy term value if subsituted with
MARVEL otherwise -1.000000
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Byte-by-byte Description of file: pf-nh3.dat
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Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 8 F8.1 K T Temperature in Kelvin
10- 24 F15.4 --- Q Parition function
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Byte-by-byte Description of file: trans/*
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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
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Acknowledgements:
S.N. Yurchenko, s.yurchenko(at)ucl.ac.uk
J. Tennyson, j.tennyson(at)ucl.ac.uk
(End) Patricia Vannier [CDS] 03-Nov-2019