Theory for Zero-Field Splittings in Aromatic Hydrocarbons. III

Abstract

The assumptions underlying a calculation of the zero‐field splitting parameters D and E are stated in order of increasing severity. Under these assumptions, a number of molecules are calculated and the results compared with experiment. The sensitivity of the calculations to changes in some of the assumptions is examined. The present theory is shown to be in excellent agreement with experiment for the molecules benzene, naphthalene, and anthracene; in fair agreement for phenanthrene; and in poor agreement for triphenylene and coronene.