Issue 7, 1990

Polarisability of the bromide anion in NaBr. Parameters for simulation of molten NaBr

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 Møller–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.

Article information

Article type
Paper

J. Chem. Soc., Faraday Trans., 1990,86, 1019-1023

Polarisability of the bromide anion in NaBr. Parameters for simulation of molten NaBr

P. W. Fowler and P. Tole, J. Chem. Soc., Faraday Trans., 1990, 86, 1019 DOI: 10.1039/FT9908601019

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