A Computer Program to Help Resolution of Complex and Poorly Resolved Cu2+and VO2+Ions Doped Single Crystals Electron Paramagnetic Resonance Spectra

Abstract

Complex and poorly resolved Cu2+ and VO2+ doped single-crystal electron paramagnetic resonance (EPR) spectra are some of the serious problems that exist in this area. In order to help the resolution of this sort of spectra, and for easily resolvable spectra as well, a versatile computer program known as EPR RESolution, or EPRES, is presented. All detectable line positions in the single-crystal spectra taken in three mutually perpendicular planes are given as input. The program plots these line positions. The user then manually determines the lines by selecting the true data points on the plot and fitting them to a well-known variation function. If selection is not suitable, the process is canceled and renewed. By this process, as many resolvable lines as in the spectra can be resolved and determined. The user then groups the resolved lines according to the paramagnetic center to which they belong. This includes the attribution of correct nuclear spin I and MI to correct lines. After this step, hyperfine and g tensor elements can be found, constructed, and diagonalized. [Supplemental materials are available for this article. Go to the publisher's online edition of Spectroscopy Letters for the following free supplemental resource: a copy of the EPRES computer program.].