Abstract
Details of a rigorous least-squares fitting procedure for the evaluation of spin-Hamiltonian parameters from EPR data for electron-nuclear spin-coupled systems are given. In this method, all EPR line positions corresponding to several orientations of the external magnetic field are simultaneously fitted. Feynman's theorem is used in order to employ numerical techniques on a digital computer for the required calculations. Details are provided of the steps taken to minimize the computer time, as well as to achieve the convergence of the iterative procedure. The procedure is illustrated by application to the x-band room temperature EPR data obtained for the electron-nuclear spin-coupled system of Mn 2+ doping single crystal of ZnSiF 6·6H 2O.
Published Version
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