J/MNRAS/480/3397 ExoMol line lists XXXI: C2 (Yurchenko+, 2018)
ExoMol line lists XXXI: spectroscopy of lowest eights electronic states of C2.
Yurchenko S.N., Szabo I., Pyatenko E., Tennyson J.
<Mon. Not. R. Astron. Soc., 480, 3397-3411 (2018)>
=2018MNRAS.480.3397Y 2018MNRAS.480.3397Y (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics
Keywords: molecular data - opacity, astronomical data bases: miscellaneous -
planets and satellites: atmospheres - stars: low-mass
Abstract:
Accurate line lists for the carbon dimer, C2, are presented. These
line lists cover rovibronic transitions between the eight lowest
electronic states: X, A, B, B', a, b, c, d. Potential energy curves
(PECs) and transition dipole moment curves are computed on a large
grid of geometries using the aug-cc-pwCVQZ-DK/MRCI level of theory
including core and core-valence correlations and scalar relativistic
energy corrections. The same level of theory is used to compute
spin-orbit and electronic angular momentum couplings. The PECs and
couplings are refined by fitting to the empirical (MARVEL) energies of
C2 using the nuclear-motion program Duo. The transition dipole
moment curves are represented as analytical functions to reduce the
numerical noise when computing transition line strengths. Partition
functions, full line lists, Lande-factors and lifetimes for three main
isotopologues of C2 (12C2, 13C2 and 12C13C) are made
available.
Description:
The data for each of eight isotopologues of C2 are in two parts. The
first, s*.dat contain lists of rovibronic states. Each state is
labelled with the total angular momentum, state degeneracy, Zeeman
Lande-g factor, total (±) and e/f parities, 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. Where available, the theoretical state energies
computed using the Duo program (d) were replaced by experimentally
derived energies using the MARVEL procedure (m).
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; the transition wavenumber.
The p*.dat files contain partition functions on a grid of 1K. ExoMol
uses the HITRAN convention, where the nuclear statistical weights are
included in the partition function as the corresponding functors.
File Summary:
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FileName Lrecl Records Explanations
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ReadMe 80 . This file
t12c13c.dat 52 12743954 Transition file for the 12C13C isotopologue
t12c2.dat 52 6080920 Transition file for the 12C2 isotopologue
t13c2.dat 52 13361992 Transition file for the 13C2 isotopologue
s12c13c.dat 96 91067 States file for the 12C13C isotopologue
s12c2.dat 99 44189 States file for the 12C2 isotopologue
s13c2.dat 96 94003 States file for the 13C2 isotopologue
p12c13c.dat 24 10000 Partition function for the 12C13C isotopologue
p12c2.dat 24 10000 Partition function for the 12C2 isotopologue
p13c2.dat 24 10000 Partition function for the 13C2 isotopologue
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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)
J/MNRAS/470/882 : ExoMol Line List XXI: Nitric Oxide (NO) (Wong+, 2017)
J/MNRAS/471/5025 : ExoMol line lists for 28SiH4 (Owens+, 2017)
J/MNRAS/473/5324 : ExoMol line lists. XXIV. SiH (Yurchenko+, 2018)
J/MNRAS/479/3002 : ExoMol line lists. XXIX. CH3Cl (Owens+, 2018)
J/MNRAS/486/2351 : ExoMol line lists. XXXII. MgO (Li+, 2019)
Byte-by-byte Description of file: t12c13c.dat t12c2.dat t13c2.dat
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Bytes Format Units Label Explanations
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1- 12 I12 --- N' Upper state ID
14- 25 I12 --- N" 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
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Byte-by-byte Description of file: s12c13c.dat s12c2.dat s13c2.dat
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Bytes Format Units Label Explanations
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1- 12 I12 --- N State ID, non-negative integer index
14- 25 F12.6 cm-1 E State energy term value in cm-1 (Marvel or Duo)
27- 32 I6 --- g Total state degeneracy
34- 40 I7 --- J J-quantum number J is the total angular
momentum excluding nuclear spin
43- 52 E10.5 --- Langeg ? Lande-g factor
53 A1 --- n_Langeg [I] I for infinity
54- 62 F9.6 s tau Lifetime
65 A1 --- par Total parity
69 A1 --- e/f e/f-rotationless-parity parity
72- 81 A10 --- State The label of the electronic state
85- 87 I3 --- v Vibrational quantum number
89- 90 I2 --- Lambda Projection of the electronic angular momentum
92- 93 I2 --- Sigma Projection of the electronic spin
95- 96 I2 --- Omega projection of the total angular momentum
99 A1 --- m/d [m/d] m - MARVEL (exp) or
d - Duo (theoretical) for s12c2.dat only
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Byte-by-byte Description of file: p12c13c.dat p12c2.dat p13c2.dat
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Bytes Format Units Label Explanations
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1- 8 F8.1 K T Temperature in Kelvin
10- 24 F15.4 --- Q Parition function
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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] 21-Aug-2019