DOI: 10.5281/zenodo.2607732
title: Supplementary material: A variationally computed IR line list for the methyl radical CH3

description: Supplementary material to the manuscript: A. Y. Adam, A. Yachmenev, S. N. Yurchenko, P. Jensen, A variationally computed IR line list for the methyl radical CH<sub>3</sub>, submitted

Contains following files


	<em><strong>ch3_pes_f90.txt</strong></em> - Fortran 90 routine for calculating potential energy values for CH<sub>3</sub>. Please rename to ch3_pes.f90 before compiling.
	<em><strong>ch3_dms_f90.txt</strong></em> - Fortran 90 routine for calculating electric dipole moment values for CH<sub>3</sub>. Please rename to ch3_dms.f90 before compiling.
	<em><strong>ch3_pes_inp.txt</strong></em> - an input file for ch3_pes.f90 containing the ab initio potential energy parameters of CH<sub>3</sub>. 
	<em><strong>ch3_dms_inp.txt</strong></em> - an input file for ch3_dms.f90 containing the ab initio dipole moment parameters of CH<sub>3</sub>.
	<em><strong>12C-1H3__AYYJ.pf</strong></em> - Partition function of CH<sub>3</sub>
	<em><strong>12C-1H3__AYYJ.states.bz2</strong></em> - Labelled ro-vibrational states for CH<sub>3</sub>
	<em><strong>12C-1H3__AYYJ__00000-01000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 0-1000 cm<sup>-1</sup>
	<em><strong>12C-1H3__AYYJ__01000-02000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 1000-2000 cm<sup>-1</sup>
	<em><strong>12C-1H3__AYYJ__02000-03000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 2000-3000 cm<sup>-1</sup>
	<em><strong>12C-1H3__AYYJ__03000-04000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 3000-4000 cm<sup>-1</sup>
	<em><strong>12C-1H3__AYYJ__04000-05000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 4000-5000 cm<sup>-1</sup>
	<em><strong>12C-1H3__AYYJ__05000-06000.trans.bz2 </strong></em>- Transition file for CH<sub>3</sub>, 5000-6000 cm<sup>-1</sup>
	<em><strong>12C-1H3__AYYJ__06000-07000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 6000-7000 cm<sup>-1</sup>
	<em><strong>12C-1H3__AYYJ__07000-08000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 7000-8000 cm<sup>-1</sup>
	<em><strong>12C-1H3__AYYJ__08000-09000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 8000-9000 cm<sup>-1</sup>
	<em><strong>12C-1H3__AYYJ__09000-10000.trans.bz2</strong></em> - Transition file for CH<sub>3</sub>, 9000-10000 cm<sup>-1</sup>


<br>
<strong>Byte-by-byte description of .trans</strong> <br>
-------------------------------------------------------------------------------<br>
  Bytes Format Units   Label  Explanations<br>
-------------------------------------------------------------------------------<br>
  1- 12 i12     ---     N'    Upper state ID<br>
 14- 24 i12     ---     N"    Lower state ID<br>
 27- 36 e10.4   s-1     A     Einstein A-coefficient of the transition<br>
-------------------------------------------------------------------------------

<br>
<strong>Column-by-column description of states files: 12C-1H3__AYYJ.states.bz2</strong>

(QN=Quantum number)<br>
----------------------------------------------------------------------<br>
  Bytes Format Units  Label  Explanations<br>
----------------------------------------------------------------------<br>
   1- 12  i12   ---   i      State ID, non-negative integer index, starting at 1<br>
  13- 25  i12   cm-1  E      State energy term value in cm<sup>-1</sup><br>
  26- 32  i6    ---   g      Total state degeneracy<br>
  33- 40  i7    ---   J      [0/85] J quantum number, the total angular momentum excluding nuclear and electronic spin<br>
  41- 45  i5    ---   G      [1/6] Total symmetry in D3h(M), (1,2,3,4,5,6)=A1',A2',E',A1",A2",E"<br>
  46- 51  i6    ---   n1     A1', Normal mode quantum number (QN)<br>
  52- 55  i4    ---   n2     A1', Normal mode QN<br>
  56- 59  i4    ---   n3     E', Normal mode QN<br>
  60- 63  i4    ---   l3     E', Normal mode QN<br>
  64- 67  i4    ---   n4     E', Normal mode QN<br>
  68- 71  i4    ---   l4     E', Normal mode QN<br>
  73- 76  i5    ---   Gv     Vibrational component symmetry in D3h(M)<br>
  81- 83  i3    ---   J      [0/85] J is the total angular momentum excluding nuclear and electronic spin<br>
  85- 87  i3    ---   K      [0/85] Projection of J on axis of molec. symmetry, in units of hbar<br>
  90- 91  i2    ---   Pr     [0/1] Rotational parity tau, defined as (-1)<sup>tau</sup><br>
  94- 95  i2    ---   Gr     Rotational component symmetry in D3h(M)<br>
  98-102  f4.2  ---   C^2    [0/1] Largest coefficient<br>
 106-109  i4    ---   n1     TROVE QN C-H local model stretch<br>
 110-113  i4    ---   n2     TROVE QN C-H local model stretch<br>
 114-117  i4    ---   n3     TROVE QN C-H local model stretch<br>
 118-121  i4    ---   n4     TROVE QN CHH local mode bend<br>
 122-125  i4    ---   n5     TROVE QN CHH local mode bend<br>
 126-129  i4    ---   n6     TROVE inversional QN<br>
----------------------------------------------------------------------

<strong>Byte-by-byte description of 12C-1H3__AYYJ.pf</strong><br>
-------------------------------------------------------------------------------<br>
  Bytes Format Units   Label  Explanations<br>
-------------------------------------------------------------------------------<br>
  1- 9  f9.1    K       T      Temperature in Kelvin<br>
 11- 25 f15.4   ---     Q      Parition funcion<br>
-------------------------------------------------------------------------------

<br>
<strong>Contact Information</strong>

Andrey Yachmenev<br>
andrey.yachmenev@desy.de<br>
Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, <br>
Notkestrasse 85, D-22607 Hamburg, Germany,

Sergei Yurchenko<br>
s.yurchenko@ucl.ac.uk<br>
Department of Physics and Astronomy, University College London,<br>
Gower Street, London WC1E 6BT, United Kingdom