Abstract
The ionicity and atomization energy of 27 bivalent metal halides have been estimated. The calculation was performed with experimental values of the interatomic distances. The atomization energy was a function of only the bond ionicity, which was determined by minimizing the energy. For layer structures, account was taken of the energy of anion polarization due to static fields induced on the anions by their asymmetric environment. The estimates of ionicity are close to those according tc Phillips. The error in calculating the atomization energy is no greater than I eV, averaging 3.5%.
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Published as a matter for discussion.
Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 21, No. 6, pp. 708–713, November–December, 1985.
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Urusov, V.S., Dudnikova, V.B. Semiempirical approximation for atomization energy of bivalent metal halide crystals. Theor Exp Chem 21, 674–678 (1985). https://doi.org/10.1007/BF00945145
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DOI: https://doi.org/10.1007/BF00945145