Simulation of EPR-spectra of randomly oriented samples

Published: 1 January 1981| Version 1 | DOI: 10.17632/nvczkn8jcb.1
C. Daul, C.W. Schläpfer, B. Mohos, J. Ammeter, E. Gamp


Title of program: POWDER Catalogue Id: ABVG_v1_0 Nature of problem The EPR spectra of polycrystalline paramagnetic samples exhibits often complex features due to hyperfine and/or dipole-dipole and/or quadrupole interaction of the electronic and nuclear spins. This program calculates the first derivative of the EPR absorption spectrum of randomly oriented samples using the following approximations: i) the eigenvalues of the spin Hamiltonian are given by second order perturbation theory; ii) theintensities of the EPR transitions are determined by Zeeman interacti ... Versions of this program held in the CPC repository in Mendeley Data ABVG_v1_0; POWDER; 10.1016/0010-4655(81)90015-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Crystallography, Computational Physics