Journal of Chemical Physics, Vol.112, No.3, 1066-1069, 2000
Ab initio calculation of the zero-field splitting parameter D of benzene and naphthalene
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).