Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aaof_v1_0.gz(8 Kbytes)|
|Manuscript Title: Simulation of powder EPR spectra with axial symmetry.|
|Authors: R.S. de Biasi, J.A.M. Mendonca|
|Program title: SIMULAPO|
|Catalogue identifier: AAOF_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 28(1982)69|
|Programming language: Fortran.|
|Computer: B 6800.|
|Operating system: WFL.|
|RAM: 25K words|
|Word size: 52|
|Keywords: Crystallography, Epr, Axial d-tensor, Powder spectrum.|
Nature of problem:
The determination of the spin Hamiltonian parameters from powder spectra often requires a full simulation of the spectrum, especially when the zero-field parameters are of the same order as the Zeeman term. This program calculates the first derivative of the EPR absorption spectrum of powder samples using the following approximations: i) the paramagnetic species is randomly distributed in space; ii) the linewidth is isotropic and is the same for all transitions.
The single crystal spectra are calculated exactly for a large number of orientations (typically 90) of the magnetic field. These spectra are convoluted with a first-derivative line shape function and added to yield the powder spectrum.
In its present version, the program is restricted to spectra with axial symmetry (E=0), no hyperfine terms (A=0) and isotropic g. The electron spin S must be in the range 1<=S<=5/2.
The running time on the B 6800 is of the order of 30S(2S+1) seconds, where S is the electron spin. It thus ranges from 90 s (for S=1) to about 8 min (for S=5/2).
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