Calculation of exchange interaction in exchange coupled dimers

摘要

In an effort to study the mugnetostructural correlations in exchange coupled dimers, an attempt has been made to calculate the isotropic exchange using the molecular orbitnls of unpaired electrons from extended HOckel theory methods. Calculation of the total isolropic exchange in a variety of Ni(III) dithiolene complexes is presented. Using :He programs developed to obtain the antiferromagnetic und ferromagnetic Contributions to the total exchange, various inndel systems have also been studied in order to get a good understanding of the variations of the two individual contributions with structural changed.