J/MNRAS/478/3220 ExoMol. XXVII: spectra of C2H4 (Mant+, 2018)
ExoMol line lists. XXVII: spectra of C2H4.
Mant B.P., Yachmenev A., Tennyson J., Yurchenko S.N.
<Mon. Not. R. Astron. Soc. 478, 3220 (2018)>
=2018MNRAS.478.3220M 2018MNRAS.478.3220M (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics
Keywords: molecular data - opacity - astronomical data bases: miscellaneous -
planets and satellites: atmospheres - stars: low-mass
Abstract:
A hot line list is presented for 12C2H4 in its ground electronic
state. This line list, called MaYTY, contains 50 billion transitions
and should be complete for temperatures up to 700K. It covers the
wavelengths up to 7000cm-1 and rotational excitation up to J=78. The
line list was computed using the eigenvalues and eigenvectors of
C2H4 obtained by variational solution of the Schrodinger equation
for the rotation-vibration motion of nuclei employing the program
TROVE and a new 'spectroscopic' potential energy surface (PES)
obtained by refining an ab initio PES (CCSD(T)=F12b/cc-PVTZ) in a
least-squared fit to the experimentally derived energies with J=0,1 as
extracted from the literature (Georges R., Bach M., Herman M., 1999,
Mol. Phys., 97, 279) and HITRAN database. The dipole transition
probabilities are represented by the Einstein-A coefficients obtained
using a new ab initio dipole moment surface
(CCSD(T)-F12b/aug-cc-pVTZ).
Description:
Both the ro-vibrational and vibrational line lists are in two parts.
The first, s-rv_C2H4.dat (s-rvc2h4.dat) and s-v_C2H4.dat (s-vc2h4.dat)
files contain lists of (ro-)vibrational states. Each state is labelled
with: twelve 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 and the running number in the same J,Gamma block.
Each (ro-)vibrational 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 t-*.dat and v-*.dat. The total degeneracy is
also given to facilitate the intensity calculations.
Because of their size, the ro-vibrational transitions are listed in 70
separate files t-*.dat, each containing all the transitions in a
100cm-1 frequency range. These and their contents are ordered by
increasing frequency. The name of the file includes the upper
frequency in the range; thus the t_0100.dat file contains all the
transitions in the frequency range 0-100cm-1. There is only one
vibrational transition file t-vib.dat covering the range up to
16000cm-1.
The transition files t-*.dat contain three columns: the reference
number in the energy file of the upper state; that of the lower
state; and the Einstein A coefficient of the transition. The energy
file and the transitions files are bzipped, and need to be
extracted before use.
pes_c2h4.f90 is a Fortran 90 routine for calculating ab initio
potential energy values in combination with the input file
pot_c2h4.inp, Z-matrix coordinates.
pot_c2h4.inp is an input file for pes_c2h4.f90 containing the
potential parameters defining the ab initio PES of c2h4.
c2h4_Refined.inp is an input file for pes_c2h4.f90 containing the
potential parameters defining the refined PES of c2h4.
dms_c2h4.f90 is Fortran 90 routine for calculating ab initio dipole
values in combination with the input file dms_c2h4.inp, Z-matrix
coordinates.
dms_c2h4.inp is an input file for dms_c2h4.f90 containing DMS
parameters.
The temperature dependent vibrational cross sections (cm2/molecule)
computed the 3-band model are given in x-XXXX.dat, 13 files for the
temperatures T = XXXX (300, 400, 500, ..., 1500K).
3band-exocross.tar.bz2 is the 3band-model adaptation of the ExoCross
code (Fortran 2003) with examples of input files, see Readme.txt file
inside the /3band/input directory. This is a bzip2-ed tarball. To
extract use: tar xfj 3band-exocross.tar.bz2
File Summary:
--------------------------------------------------------------------------------
FileName Lrecl Records Explanations
--------------------------------------------------------------------------------
ReadMe 80 . This file
pes_c2h4.f90 120 4670 a Fortran 90 program to compute
PES of C2H4
pot_c2h4.inp 160 2877 an input file for pes_c2h4.f90
c2h4_Refined.inp 57 2851 an input file for pes_c2h4.f90
dms_c2h4.f90 126 7551 a Fortran 90 program to compute
DMS of C2H4
dms_c2h4.inp 162 5143 an input file for dms_c2h4.inp
s-vc2h4.dat 119 145240 Labelled vibrational states
s-rvc2h4.dat 120 45446267 Labelled ro-vibrational states
t-vib.dat 45 193455073 Vibrational transition file
(A coefficients)
x-300.dat 34 16001 T-dependent vibrational cross sections
for T-300K
x-400.dat 34 16001 T-dependent vibrational cross sections
for T=400.K
x-500.dat 34 16001 T-dependent vibrational cross sections
for T=500.K
x-600.dat 34 16001 T-dependent vibrational cross sections
for T=600.K
x-700.dat 34 16001 T-dependent vibrational cross sections
for T=700.K
x-800.dat 34 16001 T-dependent vibrational cross sections
for T=800.K
x-900.dat 34 16001 T-dependent vibrational cross sections
for T=900.K
x-1000.dat 34 16001 T-dependent vibrational cross sections
for T=1000K
x-1100.dat 34 16001 T-dependent vibrational cross sections
for T=1100K
x-1200.dat 34 16001 T-dependent vibrational cross sections
for T=1200K
x-1300.dat 34 16001 T-dependent vibrational cross sections
for T=1300K
x-1400.dat 34 16001 T-dependent vibrational cross sections
for T=1400K
x-1500.dat 34 16001 T-dependent vibrational cross sections
for T=1500K
trans/* . 71 *Ro-vibrational transition files
3band-exocross.tar 135107 77399 3band-model adaptation of the
ExoCross code
--------------------------------------------------------------------------------
Note on trans/* : ro-vibrational transition files (Einstein coefficients, 1/s)
divided into 100 cm-1 frequency pieces. The transitions are sorted according
with wavenumber.
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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/471/5025 : ExoMol line lists for 28SiH4 (Owens+, 2017)
J/MNRAS/473/5324 : ExoMol line lists. XXIV. SiH (Yurchenko+, 2018)
Byte-by-byte Description of file: s-*
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 12 I12 --- i State ID, non-negative integer index, starting at 1
13- 25 F13.6 cm-1 E State energy term value in cm-1
26- 32 I7 --- g Total state degeneracy
33- 40 I8 --- J [0/78] J-quantum number J$ is the total
angular momentum excluding nuclear spin
41- 45 I5 --- G [1/8] Total symmetry in D2h(M),
Gamma=Ag,Au,B1g,B1u,B2g,B2u,B3g,B3u
46- 51 I6 --- n1 [0/11] TROVE quantum number C-C local model stretch
52- 55 I4 --- n2 [0/7] TROVE quantum number C-H local model stretch
56- 59 I4 --- n3 [0/7] TROVE quantum number C-H local model stretch
60- 63 I4 --- n4 [0/7] TROVE quantum number C-H local model stretch
64- 67 I4 --- n5 [0/7] TROVE quantum number C-H local model stretch
68- 71 I4 --- n6 [0/13] TROVE quantum number CCH local mode bend
72- 75 I4 --- n7 [0/14] TROVE quantum number CCH local mode bend
76- 79 I4 --- n8 [0/13] TROVE quantum number CCH local mode bend
80- 83 I4 --- n9 [0/13] TROVE quantum number CCH local mode bend
84- 87 I4 --- n10 [0/14] TROVE quantum number Beta1 local mode bend
88- 91 I4 --- n11 [0/14] TROVE quantum number Beta2 local mode bend
92- 95 I4 --- n12 [0/14] TROVE quantum number tau local mode torsion
96-100 I5 --- Gv [0/8] Vib component symmetry in D_2h(M)
101-107 I7 --- J1 [0/78] J is the total angular momentum excluding
nuclear spin
108-111 I4 --- K [0/78] Projection of J on axis of molecular
symmetry
112-115 I4 --- Pr [0/1] Rotational parity tau(rot)
116-119 I4 --- Gr [1/7] D_2h(M) rot. symmetry Gamma(v) (local mode)
--------------------------------------------------------------------------------
Byte-by-byte Description of file: t-vib.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 8 I8 --- i1 Upper state ID
10- 17 I8 --- i0 Lower state ID
21- 30 E10.5 s-1 A Einstein A-coefficient of the transition
34- 45 F12.6 cm-1 nu Transition wavenumbers
--------------------------------------------------------------------------------
Byte-by-byte Description of file: x-*.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 17 E17.10 cm-1 nu Wavenumber
21- 34 E14.10 cm+2/mol sigma Vibrational cross sections
--------------------------------------------------------------------------------
Byte-by-byte Description of file: trans/*
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
----------------------------------------------------------------------
1- 12 I12 --- i1 Upper state ID
14- 25 I12 --- i0 Lower state ID
27- 36 E10.4 s-1 A Einstein A-coefficient of the transition
----------------------------------------------------------------------
Acknowledgements:
S.N. Yurchenko, s.yurchenko(at)ucl.ac.uk
J. Tennyson, j.tennyson(at)ucl.ac.uk
(End) Patricia Vannier [CDS] 01-Jun-2018