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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).
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