DOI: 10.5281/zenodo.2606686
title: Supplementary material: Non-resonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations

description: Supplementary material to the manuscript: A. Y. Adam, P. Jensen, A. Yachmenev, S. N. Yurchenko, Non-resonant Raman spectra of the methyl radical <sup>12</sup>CH<sub>3</sub> simulated in variational calculations, J. Chem. Phys., submitted

<strong>Please note, in the version 1 of the dataset following files have mistaken data: <em>ch3_alpha.dat, ch3_alpha.par, </em>and</strong><em><strong>main.f90</strong></em><strong><em>. </em>These are now fixed in the version 2.</strong>

Contains several files


	<em><strong>Makefile, main.f90, accuracy.f90, xy3_alpha.f90</strong></em> - Makefile and Fortran 90 source code files for computing the electric polarizability tensor of CH3. <br>
	To compile the program: type make<br>
	To run: ./main.x ch3_alpha.par ch3_alpha.dat &gt;ch3_alpha.out<br>
	 
	<em><strong>ch3_alpha.dat</strong></em> - ASCII file containing molecular Cartesian coordinates and reference (ab initio computed) values of polarizability tensor (everything is in atomic units). Each line correspond to a different molecular geometry, Cartesian coordinates are listed in the following order: x(C), y(C), z(C), x(H1), y(H1), z(H1), x(H2), y(H2), z(H2), x(H3), y(H3), z(H3). Starting from the column no. 13, the values of polarizability tensor elements are listed, the order is: alpha_xx, alpha_xy, alpha_xz, alpha_yx, alpha_yy, alpha_yz, alpha_zx, alpha_zy, alpha_zz. The last column contains the reference electronic energy in cm<sup>-1</sup>.<br>
	 
	<em><strong>ch3_alpha.par</strong></em> - ASCII file containing parameters of symmetry-adapted analytical functions used to represent the polarizability tensor.<br>
	 
	<em><strong>ch3_alpha.out</strong></em> - output file contains Cartesian coordinates of atoms, computed from analytical functions polarizability tensor (only symmetric elements), deviations from the reference data, and reference energy.<br>
	 
	<em><strong>CH3_RAMAN_R0_R2_JMAX20</strong></em> and <em><strong>CH3_RAMAN_R0_R2_JMAX20</strong></em>: Raman line list for CH<sub>3</sub>.<br>
	<br>
	<em><strong>CH3_RAMAN_R0_R2_JMAX20</strong></em> contains Raman transitions in the following form:<br>
	-------------------------------------------------------------------------------<br>
	Bytes  Format        Label  Explanations<br>
	-------------------------------------------------------------------------------<br>
	1-  9  i9              ---    N'    Upper state ID number (refers to a state in file CH3_RAMAN_R0_R2_JMAX20)<br>
	10- 18  i9           ---    N"    Lower state ID number (refers to a state in file CH3_RAMAN_R0_R2_JMAX20)<br>
	47- 68  f10.4      ---    nu   Transition wavenumber, in units cm-1<br>
	47- 68  f22.16    ---    A     R0^2 matrix element, in units [(ea0)^2/E_h]^2<br>
	80- 101 f22.16   ---    A     R2^2 matrix element, in units [(ea0)^2/E_h]^2<br>
	-------------------------------------------------------------------------------<br>
	<br>
	<em><strong>CH3_RAMAN_R0_R2_JMAX20</strong></em> <br>
	-------------------------------------------------------------------------------<br>
	Bytes Format   Label  Explanations<br>
	-------------------------------------------------------------------------------<br>
	2- 3   i2        ---   J       [0/40] J-quantum number J is the total angular momentum excluding nuclear and electronic spin<br>
	6- 14  i9       ---   N      State ID number, non-negative integer index, starting at 1<br>
	17- 19  a3    ---   G      Total state symmetry in D3h(M), Gamma = A1', A2', E', A1", A2", E"<br>
	23- 32  i12   ---  E       State energy term value in cm-1<br>
	36- 38  i2     ---   Gr     Rotational component  symmetry in D3h(M)<br>
	40- 42  i3     ---   K      [0/85] Projection of J onto z axis of molec., in units of hbar<br>
	44- 45  i2     ---   Pr     [0/1] Rotational parity tau, defined as (-1)^tau<br>
	51- 53  a3    ---   Gv    Vibrational component  symmetry in D3h(M)<br>
	54- 57  i2     ---   n1     TROVE vibrational quantum number for C-H1 local model stretch<br>
	58- 61  i4     ---   n2     TROVE vibrational quantum number for C-H2 local model stretch<br>
	62- 65  i4     ---   n3     TROVE vibrational quantum number for C-H3 local model stretch<br>
	66- 69  i4     ---   n4     TROVE vibrational quantum number for Ea symmetry-adapted CCH local mode bend<br>
	70- 73  i4     ---   n5     TROVE vibrational quantum number for Eb symmetry-adapted CCH local mode bend<br>
	74- 77  i4     ---   n6     TROVE vibrational quantum number for out-of-plane (umbrella-type) bending mode<br>
	81- 85  f5.3  ---   C^2   [0/1] Largest coeffcient.<br>
	-------------------------------------------------------------------------------