VizieR Online Data Catalog: ExoMol. XXVII: spectra of C2H4 (Mant+, 2018)
Abstract
Both the ro-vibrational and vibrational line lists are in two parts. The first, s-rvC2H4.dat (s-rvc2h4.dat) and s-vC2H4.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. potc2h4.inp is an input file for pesc2h4.f90 containing the potential parameters defining the ab initio PES of c2h4. c2h4Refined.inp is an input file for pesc2h4.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. dmsc2h4.inp is an input file for dmsc2h4.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 (23 data files).- Publication:
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VizieR Online Data Catalog
- Pub Date:
- June 2018
- Bibcode:
- 2018yCat..74783220M
- Keywords:
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- Atomic physics