Spectral-moment constraints on electride-electron locations in the crystalline electride [Cs(18-crown-6)2]

Abstract
The inverse-first moment and the first moment of the observed optical-absorption spectrum of the crystalline electride [Cs(18-crown-6)2] [where (18-crown-6) is (CH2 CH2O)6] are used to determine rigorous upper and lower bounds for the absolute maximum of the single-particle probability density of a typical constituent electride electron. These bounds sufficiently bracket the contact densitites that are determined from magic-angle-spinning NMR133 spectra of the pure electride and of its mix-crystals with the isomorphous sodide, [Cs(18-crown-6)2Na], to indicate that the distribution of the electron most likely is located in the immediate vicinity of a cesium nucleus. Limitations on the number of NMR133 absorptions in sodide-electride mix-crystals are shown to support such a location.

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