Abstract
Ab initio coupled Hartree–Fock calculations on Br– in NaBr give a polarisability of 27.6 a.u., a reduction of more than 35% from the free-ion value. Electron correlation, approximated by Moller–Plesset theory, adds 1 a.u. and brings the calculated bromide polarisability to within 1% of the value derived from the experimental refractive index of the solid. Polarisability derivatives with respect to nearest-neighbour displacements are calculated and interpreted in terms of changes in the confining potential well of a distorted solid.
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More From: Journal of the Chemical Society, Faraday Transactions
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