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Supplementary material: A variationally computed IR line list for the methyl radical CH3

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 CH3, submitted Contains following files <ol> <li>ch3_pes_f90.txt - Fortran 90 routine for calculating potential energy values for CH3. Please rename to ch3_pes.f90 before compiling.</li> <li>ch3_dms_f90.txt - Fortran 90 routine for calculating electric dipole moment values for CH3. Please rename to ch3_dms.f90 before compiling.</li> <li>ch3_pes_inp.txt - an input file for ch3_pes.f90 containing the ab initio potential energy parameters of CH3. </li> <li>ch3_dms_inp.txt - an input file for ch3_dms.f90 containing the ab initio dipole moment parameters of CH3.</li> <li>12C-1H3__AYYJ.pf - Partition function of CH3</li> <li>12C-1H3__AYYJ.states.bz2 - Labelled ro-vibrational states for CH3</li> <li>12C-1H3__AYYJ__00000-01000.trans.bz2 - Transition file for CH3, 0-1000 cm-1</li> <li>12C-1H3__AYYJ__01000-02000.trans.bz2 - Transition file for CH3, 1000-2000 cm-1</li> <li>12C-1H3__AYYJ__02000-03000.trans.bz2 - Transition file for CH3, 2000-3000 cm-1</li> <li>12C-1H3__AYYJ__03000-04000.trans.bz2 - Transition file for CH3, 3000-4000 cm-1</li> <li>12C-1H3__AYYJ__04000-05000.trans.bz2 - Transition file for CH3, 4000-5000 cm-1</li> <li>12C-1H3__AYYJ__05000-06000.trans.bz2 - Transition file for CH3, 5000-6000 cm-1</li> <li>12C-1H3__AYYJ__06000-07000.trans.bz2 - Transition file for CH3, 6000-7000 cm-1</li> <li>12C-1H3__AYYJ__07000-08000.trans.bz2 - Transition file for CH3, 7000-8000 cm-1</li> <li>12C-1H3__AYYJ__08000-09000.trans.bz2 - Transition file for CH3, 8000-9000 cm-1</li> <li>12C-1H3__AYYJ__09000-10000.trans.bz2 - Transition file for CH3, 9000-10000 cm-1</li> </ol> Byte-by-byte description of .trans  -------------------------------------------------------------------------------   Bytes Format Units   Label  Explanations -------------------------------------------------------------------------------   1- 12 i12     ---     N'    Upper state ID  14- 24 i12     ---     N"    Lower state ID  27- 36 e10.4   s-1     A     Einstein A-coefficient of the transition ------------------------------------------------------------------------------- Column-by-column description of states files: 12C-1H3__AYYJ.states.bz2 (QN=Quantum number) ----------------------------------------------------------------------   Bytes Format Units  Label  Explanations ----------------------------------------------------------------------    1- 12  i12   ---   i      State ID, non-negative integer index, starting at 1   13- 25  i12   cm-1  E      State energy term value in cm-1   26- 32  i6    ---   g      Total state degeneracy   33- 40  i7    ---   J      [0/85] J quantum number, the total angular momentum excluding nuclear and electronic spin   41- 45  i5    ---   G      [1/6] Total symmetry in D3h(M), (1,2,3,4,5,6)=A1',A2',E',A1",A2",E"   46- 51  i6    ---   n1     A1', Normal mode quantum number (QN)   52- 55  i4    ---   n2     A1', Normal mode QN   56- 59  i4    ---   n3     E', Normal mode QN   60- 63  i4    ---   l3     E', Normal mode QN   64- 67  i4    ---   n4     E', Normal mode QN   68- 71  i4    ---   l4     E', Normal mode QN   73- 76  i5    ---   Gv     Vibrational component symmetry in D3h(M)   81- 83  i3    ---   J      [0/85] J is the total angular momentum excluding nuclear and electronic spin   85- 87  i3    ---   K      [0/85] Projection of J on axis of molec. symmetry, in units of hbar   90- 91  i2    ---   Pr     [0/1] Rotational parity tau, defined as (-1)tau   94- 95  i2    ---   Gr     Rotational component symmetry in D3h(M)   98-102  f4.2  ---   C^2    [0/1] Largest coefficient  106-109  i4    ---   n1     TROVE QN C-H local model stretch  110-113  i4    ---   n2     TROVE QN C-H local model stretch  114-117  i4    ---   n3     TROVE QN C-H local model stretch  118-121  i4    ---   n4     TROVE QN CHH local mode bend  122-125  i4    ---   n5     TROVE QN CHH local mode bend  126-129  i4    ---   n6     TROVE inversional QN ---------------------------------------------------------------------- Byte-by-byte description of 12C-1H3__AYYJ.pf -------------------------------------------------------------------------------   Bytes Format Units   Label  Explanations -------------------------------------------------------------------------------   1- 9  f9.1    K       T      Temperature in Kelvin  11- 25 f15.4   ---     Q      Parition funcion ------------------------------------------------------------------------------- Contact Information Andrey Yachmenev andrey.yachmenev@desy.de Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY,  Notkestrasse 85, D-22607 Hamburg, Germany, Sergei Yurchenko s.yurchenko@ucl.ac.uk Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom

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Repository: zenodo
Published: March 25, 2019
License: cc-by-4.0
DOI: 10.5281/zenodo.2607732

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Supplementary material: A variationally computed IR line list for the methyl radical CH3

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