ZERO FIELD SPLITTINGS IN SOME TRIPLET STATE MOLECULES
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Date
1962
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Ohio State University
Abstract
Zero-field splittings of the molecular Zeeman levels in several triplet states of naphthalene, phenanthrene, triphenylbenzene, coronene and triphenylene were computed using configuration interaction Huckel molecular orbital wave functions. Contributions from two-, three- and four-center integrals were considered. The multiple-center molecular integrals were evaluated by both the Mulliken-Hameka approximation and the Gaussian wave function method. The calculations lead to the appropriate construction of the configuration interaction molecular orbitals for the above triplet-state molecules. The symmetry of the triplet states gives rise to selection rules for the phosphorescent radiation in these molecules.
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Author Institution: Department of Chemistry, Columbia University,