J/ApJS/235/8 Line lists for X1Σ+ LiF and LiCl (Bittner+, 2018)
Line lists for LiF and LiCl in the X1Σ+ ground state.
Bittner D.M., Bernath P.F.
<Astrophys. J. Suppl. Ser., 235, 8 (2018)>
=2018ApJS..235....8B 2018ApJS..235....8B
ADC_Keywords: Atomic physics; Molecular data
Keywords: astronomical databases: miscellaneous ; molecular data ; opacity ;
techniques: spectroscopic
Abstract:
Vibration-rotation line lists for 6LiF, 7LiF, 6Li35Cl,
6Li37Cl, 7Li35Cl, and 7Li37Cl in the X1Σ+ ground
states have been prepared. The rovibrational energy levels have been
calculated using potential energy surfaces determined by direct
potential-fitting employing the rotational and rovibrational
transition frequencies of all isotopologues, and required the
inclusion of Born-Oppenheimer breakdown terms. Dipole moment functions
calculated ab initio at the MRCI/aug-cc-pwCV5Z level have been used
for line strength calculations. Partition functions for temperatures
up to 5000K have been calculated. LiF and LiCl are predicted to be
present in the atmospheres of hot rocky exoplanets, brown dwarfs, and
cool stars.
Description:
Ab initio calculations have been performed using the MOLPRO 2012
package (Werner et al. 2012, WIREs Comput. Mol. Sci. 2 242). The
dipole moments have been calculated as expectation values at the
internally contracted multi-reference single- and double-excitation
configuration interaction (MRSDCI) level of theory employing the
aug-cc-pwCV5Z basis set. All electrons were included in the
correlation treatment. The wavefunctions used for the MRCI
calculations have been obtained from state-averaged CASSCF
calculations of the two lowest 1Σ+ states, having equal
weights. The active space included all orbitals obtained from the
atomic valence orbitals (3-6a1, 1-2b1, and 1-2b2 for LiF and
5-8a1, 2-3b1, and 2-3b2 for LiCl in the C2v point group
symmetry used).
File Summary:
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FileName Lrecl Records Explanations
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ReadMe 80 . This file
table2.dat 28 411 Dipole moment functions of the X1Σ+
states of LiF and LiCl
table3.dat 58 126282 Line lists of 6LiF, 7LiF, 6Li35Cl,
7Li35Cl, 6Li37Cl
and 7Li37Cl in the X1Σ+ state
table4.dat 64 5000 Partition functions for LiF and LiCl isotopologues
in the X1Σ+ state
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See also:
J/MNRAS/442/1821 : ExoMol line list for KCl (Barton+, 2014)
Byte-by-byte Description of file: table2.dat
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Bytes Format Units Label Explanations
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1- 4 F4.2 0.1nm r [0.9/5] Internuclear distance
6- 16 F11.8 D LiF [3.2/19]? LiF Dipole moment, in units of Debye
18- 28 F11.8 D LiCl [3.7/16.2]? LiCl Dipole moment, in units of Debye
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Byte-by-byte Description of file: table3.dat
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Bytes Format Units Label Explanations
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1- 7 A7 --- Iso Isotopologue
9- 9 A1 --- Branch [PR] Branch
11- 13 I3 --- J0 [0/201] Lower J quantum number
15- 16 I2 --- v1 [0/11] Upper vibrational quantum number
18- 19 I2 --- v0 [0/10] Lower vibrational quantum number
21- 29 F9.3 cm-1 EJ0v0 [319.1/42812] Lower state energy
31- 38 F8.3 cm-1 v [1.2/5144.6] Transition wavenumber
40- 48 E9.3 s-1 A [4e-16/231] Einstein A coefficient
50- 58 E9.3 --- f [2.4e-23/0.007] Oscillator strength
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Byte-by-byte Description of file: table4.dat
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Bytes Format Units Label Explanations
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1- 4 I4 K Temp [1/5000] Temperature
6- 14 F9.3 --- 6LiF [1/11660] 6LiF Partition function
16- 24 F9.3 --- 7LiF [1/13746.4] 7LiF Partition function
26- 34 F9.3 --- 6Li35Cl [1.3/30297.2] 6Li35Cl Partition function
36- 44 F9.3 --- 6Li37Cl [1.3/30649.5] 6Li37Cl Partition function
46- 54 F9.3 --- 7Li35Cl [1.4/36589] 7Li35Cl Partition function
56- 64 F9.3 --- 7Li37Cl [1.4/37075] 7Li37Cl Partition function
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History:
From electronic version of the journal
(End) Prepared by [AAS], Emmanuelle Perret [CDS] 20-Aug-2018