Mulliken ionic crystals

The application of the Mulliken-Riidenberg (MR) approximation to calculate the electronic structure not of the free molecule, but of a fragment of an ionic crystal (also... 

Here we note that only a single polarizability or susceptibility exists for any system. The reconstruction from local contributions is in fact an abstraction, the result of which depends on the detail wanted macroscopic with local susceptibilities or microscopic with local polarizabilities and—more importantly—on the partitioning of such properties. However, experimental chemists are used to such procedures from well-chosen series of compounds they derive bond energies as local contributions to heats of formation and ionic radii from crystal structures. Theoretical chemists obtain atomic charges from, e.g., a Mulliken analysis of their wave functions. We are able, following similar reasoning, to construct molecular polarizabilities from atomic ones [38,60], although there is formally no connection between them. In an opposite direction we can decompose a molecular polarizability into a many-center... 

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