Abstract
The SCF Xα SW method is used to calculate the ground state electronic structure of the Pt(CN) 2− 4 ion as well as excitation energies for transitions to various singler and triplet excited states. The results are found to be in good agreement with experimental optical and photoemission data but indicate a different order or ‘d-orbital” energy levels d x 2 - y 2 ⦔ d xy > d xz, yz ⦔ d z 2) than has been assumed in previous work. The implications of these findings with regard to the solid state properties of Pt(CN) n− 4 complexes are discussed.
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