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The zero-field splitting parameters of the triplet state, D, E and D*, have been calculated in the two configuration approximation for the hydrocarbons pyrene and 1,12-benzperylene, and the results compared with the experiment. For calculations on molecules of this size it is a reasonable approximation to neglect two centre dipolar interaction integrals between π-electron centres more than 12 Bohr radii apart. Results in a one configuration approximation for the naphthalene molecule using open shell-SCF-MO's are also compared with other calculations and experiment.
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Colin Thomson (1966) studied this question.
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