Abstract
We calculated the one-center atomic integral of the spin—spin interaction with respect to Slater orbitals where we have included a two-electron correlation function that we used previously to calculate the hyperfine splitting of the 2 3P state of He. The ZFS of the benzene molecule was calculated from this value of the one-center integral and by using the Mulliken approximation combined with a previously introduced approximation for extimating the other integrals. The calculation was performed for two different non-hexagonal configurations I and II, the results are D 1 = 0.132 cm −1 and D II = 0.143 cm −1. The experimental value is D = 0.158 cm −1.
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