Abstract
Multiple scattering Xα wavefunctions are used in connection with irreducible tensor operators to calculate the many-electron CI matrices, needed to predict the energies of ligand-field multiplet states. A non-muffin-tinned form of the Xα charge distribution (charge-partitioning procedure of Case and Karplus) is used to evaluate the Coulomb an exchange integrals in terms of the Griffith’s parameters. The energies of the ligand-field excited states of CrF6 3− and CrCl6 3− are thus predicted and compared with experiment.
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© 1986 D. Reidel Publishing Company
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Goursot, A., Daul, C. (1986). Xα Electronic Structure of Transition Metal Halides: Calculation of Ligand-Field Multiplet States. In: Veillard, A. (eds) Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry. NATO ASI Series, vol 176. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4656-9_15
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DOI: https://doi.org/10.1007/978-94-009-4656-9_15
Publisher Name: Springer, Dordrecht
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