The authors have investigated the electronic and structural properties of the layered compound beta -MgCl 2 within an LCAO SCF-Hartree-Fock approximation. An examination of the electronic states in k, E space and the charge distribution in real space reveals the partial covalent character of the bonding in this compound. The experimental structural parameters a and u are reproduced faithfully but the calculations predict an unstable structure with respect to layer separations in the c-direction. An estimated Cl-Cl dispersion interaction is found to be sufficient to stabilize the compound at the correct c/a ratio.
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Harrison et al. (1992) studied this question.
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