Task 1: CO Doppler cross sections - Trovemaster/exocross GitHub Wiki

  1. In /scratch/dp114/ create a directory CO.
  2. Copy the CO line list (.trans, .states and .pf files) from http://exomol.com/data/molecules/CO/12C-16O/Li2015/ to the directory CO using wget

wget http://exomol.com/db/CO/12C-16O/Li2015/12C-16O__Li2015.trans.bz2

wget http://exomol.com/db/CO/12C-16O/Li2015/12C-16O__Li2015.states.bz2

wget http://exomol.com/db/CO/12C-16O/Li2015/12C-16O__Li2015.pf

  1. Unpack the .bz2 files:

    bzip2 -d *.bz2

  2. Create an input text file as follows, e.g. using gedit or nano (text in brackets is for comments and can be omitted):

temperature 2000.0 (K) Range 0 20000 (cm-1)

 absorption
 Doppler
 mass 28 (16+12 in Dalton)
 
 States 12C-16O__Li2015.states
 Transitions  12C-16O__Li2015.trans
 
 output CO_Doppler_2000K   (any name)
 
 CO_Doppler_2000K   (any name)

(Not case sensitive)

This input file is to compute absorption CO cross sections (cm2/molecue) for T = 2000 K on a grid of 0.1 cm-1 using the Doppler line profile.

  1. Compute the Doppler by execute the command

exocross.exe <CO_Doppler.inp >CO_Doppler.out

This should produce a text file CO_Doppler_2000K.xsec with cross sections in the following two-column format (wavenumber and cross sections)

   0.00000000E+000  2.94367130E-026
   2.00000000E+001  2.40232268E-024
   4.00000000E+001  2.00324058E-023
   6.00000000E+001  5.63337556E-023
   8.00000000E+001  1.00047217E-022
   1.00000000E+002  1.32660357E-022
  1. It can be visualised, e.g., using xmgrace:

xmgrace CO_Doppler_2000K.xsec

or gnuplot:

gnuplot -persist -e "plot 'CO_Doppler_2000K.xsec' using 1:2 notitle w l"

xmgrace needs to be activated via

module load xmgrace/5.1.25

See also the ExoMol cross-sections App http://exomol.com/data/molecules/CO/12C-16O/xsec-Li2015/ and the ExoMol Atlas https://arxiv.org/pdf/1805.03711.pdf

This exercise can be checked in /scratch/dp114/dc-yurc1/exocross/CO.

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