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The results of an ab initio study of the interatomic potentials in solid NaOH are presented. The aim of the work is to establish a general methodology for the study of protons in solids. The calculations involve the use of quantum-mechanical clusters with a point-charge representation of the surrounding lattice. It was found to be possible to obtain potentials which accurately reproduce the structure of α-NaOH, provided care is taken with the specification of the point-charge region.
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