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| Dataset | PUBDB-2025-02002 |
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2019
Zenodo
Orlando, Fla.
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Please use a persistent id in citations: doi:10.5281/ZENODO.2606685
Abstract: Supplementary material to the manuscript: A. Y. Adam, P. Jensen, A. Yachmenev, S. N. Yurchenko, Non-resonant Raman spectra of the methyl radical 12 CH 3 simulated in variational calculations, J. Chem. Phys., submitted Contains several files Makefile, main.f90, accuracy.f90, xy3_alpha.f90 - Makefile and Fortran 90 source code files for computing the electric polarizability tensor of CH3. To compile the program: type make To run: ./main.x ch3_alpha.par ch3_alpha.dat >ch3_alpha.out ch3_alpha.dat - 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 . ch3_alpha.par - ASCII file containing parameters of symmetry-adapted analytical functions used to represent the polarizability tensor. ch3_alpha.out - output file contains Cartesian coordinates of atoms, computed from analytical functions polarizability tensor (only symmetric elements), deviations from the reference data, and reference energy. CH3_RAMAN_R0_R2_JMAX20 and CH3_LEVELS_JMAX20_EMAX14000 : Raman line list for CH 3 . CH3_RAMAN_R0_R2_JMAX20 contains Raman transitions in the following form: ------------------------------------------------------------------------------- Bytes Format Label Explanations ------------------------------------------------------------------------------- 1- 9 i9 --- N' Upper state ID number (refers to a state in file CH3_LEVELS_JMAX20_EMAX14000) 10- 18 i9 --- N' Lower state ID number (refers to a state in file CH3_LEVELS_JMAX20_EMAX14000) 47- 68 f10.4 --- nu Transition wavenumber, in units cm-1 47- 68 f22.16 --- A R0^2 matrix element, in units [(ea0)^2/E_h]^2 80- 101 f22.16 --- A R2^2 matrix element, in units [(ea0)^2/E_h]^2 ------------------------------------------------------------------------------- CH3_LEVELS_JMAX20_EMAX14000 ------------------------------------------------------------------------------- Bytes Format Label Explanations ------------------------------------------------------------------------------- 2- 3 i2 --- J [0/40] J-quantum number J is the total angular momentum excluding nuclear and electronic spin 6- 14 i9 --- N State ID number, non-negative integer index, starting at 1 17- 19 a3 --- G Total state symmetry in D3h(M), Gamma = A1', A2', E', A1', A2', E' 23- 32 i12 --- E State energy term value in cm-1 36- 38 i2 --- Gr Rotational component symmetry in D3h(M) 40- 42 i3 --- K [0/85] Projection of J onto z axis of molec., in units of hbar 44- 45 i2 --- Pr [0/1] Rotational parity tau, defined as (-1)^tau 51- 53 a3 --- Gv Vibrational component symmetry in D3h(M) 54- 57 i2 --- n1 TROVE vibrational quantum number for C-H1 local model stretch 58- 61 i4 --- n2 TROVE vibrational quantum number for C-H2 local model stretch 62- 65 i4 --- n3 TROVE vibrational quantum number for C-H3 local model stretch 66- 69 i4 --- n4 TROVE vibrational quantum number for Ea symmetry-adapted CCH local mode bend 70- 73 i4 --- n5 TROVE vibrational quantum number for Eb symmetry-adapted CCH local mode bend 74- 77 i4 --- n6 TROVE vibrational quantum number for out-of-plane (umbrella-type) bending mode 81- 85 f5.3 --- C^2 [0/1] Largest coeffcient. -------------------------------------------------------------------------------
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Journal Article
Nonresonant Raman spectra of the methyl radical $^{12}$CH$_3$ simulated in variational calculations
Journal of molecular spectroscopy 362, 77 - 83 (2019) [10.1016/j.jms.2019.06.005]
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