1973 Volume 46 Issue 10 Pages 2976-2981
The electronic structures of nickelocene have been investigated by means of the configurational interaction method. The locally-excited configurations of the central metal ion and the charge-transfer configurations corresponding to an electron transfer from the ligand system to the central metal ion have been taken into account. A correspondence with the crystal-field treatment has been obtained using the partitioning technique of solving the secular equation. The energies of the charge-transfer configurations, the resonance integrals, and the Racah parameters were determined so as to obtain the best fit with the observed d-d transition energies.
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