Supplementary material: Non-resonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations

Supplementary material to the manuscript: A. Y. Adam, P. Jensen, A. Yachmenev, S. N. Yurchenko, Non-resonant Raman spectra of the methyl radical ¹²CH₃ simulated in variational calculations, J. Chem. Phys., submitted 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^-1.<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_LEVELS_JMAX20_EMAX14000</strong></em>: Raman line list for CH₃.<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_LEVELS_JMAX20_EMAX14000)<br> 10- 18 i9 --- N" Lower state ID number (refers to a state in file CH3_LEVELS_JMAX20_EMAX14000)<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_LEVELS_JMAX20_EMAX14000</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> -------------------------------------------------------------------------------