Ab initio calculation of the zero-field splitting parameter D of benzene and naphthalene

摘要

The zero-field splitting (zfs) parameter D of benzene and naphthalene in their lowest excited triplet state has been calculated within the framework of spin-coupled valence bond theory. The predicted parameters of these molecules turn out to be 0.168 cm~(-1) and 0.124 cm~(-1), respectively, in reasonably good agreement with the observed values of 0.159 cm~(-1) and 0.101 cm~(-1).