Abstract
The Bertaut method for calculating the lattice energy of an ionic crystal is extended to include multipole–multipole interactions. Equations are obtained for the electrostatic-interaction energy of compact multipolar ions or molecules of any symmetry in a crystal of arbitrary structure, and their application is illustrated using α-N2, K[HF2], and Pb[NO3]2 as examples. The method is used to estimate the contribution to the ligand-field splitting Δ in NiO from outside the first co-ordination sphere; the interaction between cation multipoles is too small to account forobserved differences between spectroscopic and thermochemical estimates of Δ.
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