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A simplified quantum-mechanical model for the LiF crystal is described. The lattice parameter, cohesive energy and compressibility are calculated using three different choices of wave function for the fluorine ion in the crystal; these are (i) the Hartree wave functions for the free ion F - , (ii) wave functions orthogonalized to the 1s-orbitals of the six nearest neighbour lithium ions, (iii) functions similar to (ii) but based on wave functions for the free ion which have been contracted to give agreement with the diamagnetism of F - . The results obtained in (i) are in fair agreement with the empirical values Large discrepancies are observed when the more complete wave functions (ii) are employed. This is taken as indicating that the Hartree wave functions for the free ion are too diffuse and the results of the third calculation, which agree well with experiment, substantiate this interpretation.
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Benson et al. (1951) studied this question.
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