Abstract
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.
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