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295. FIBRE: An ESR Lineshape Synthesis Computer
Programme for General Use with Free Radical Specimens
Including Fibres
by T. Porumb and E. F. Slade, Physics Department, University of Keele, Keele, Staffordshire, England The following types of ESR spectra can be synthesized: solution spectra (up to 10 isotropic hyperfine interactions); single crystal spectra; powder spectra; and partially oriented fibres. A Gaussian distribution of fibrils inside the fibre is assumed, and the algorithm operates the cylindrical averaging routine at the level of both the fibre and the fibrils. A single anisotropic hyperfine interaction is accounted for in the second and fourth cases listed above, within the intermediate magnetic field approximation. The output consists of a plot of the computed spectrum (a line printer plotting subroutine for general use is included in the listing) and/or a table giving the magnetic field values at the positions of the centers of the hyperfine components. Facilities are provided for use of either Lorentzian or Gaussian line shapes or both, and for line-dependent linewidths. Mathematical operations involved are based on fundamental principles of magnetic resonance and the program allows for easy interface with its function. It can handle more paramagnetic species and produce sequences of spectra, etc. The principle of operation is described in T. Porumb and E. R. Slade, J. Mag. Res. (May, 1976). The required input is indicated in the listing. FORTRAN Lines of Code: 720 Recommended Citation: T. Porumb and E. F. Slade, QCPE 11, 295 (1976). |