COMPUTER-SIMULATIONS OF THE EPR-SPECTRA FOR IONS WITH S-GREATER-THAN-1/2 BY THE EIGENFIELD AND RELATED METHODS

In parameterizing EPR spectra of disordered solids, it is of paramount importance to use an algorithm for generating one-center absorption spectra with computing time as low as possible. Various algorithms based on the eigenfield method are described and their performances are compared. It is shown that a substantial computing time economy can be achieved with a method based on the characteristic equation of the eigenvalue problem. A procedure used to obtain the characteristic equation is described. © 1994 by Academic Press, Inc.