Theoretical studies of protons in sodium hydroxide
- 1 February 1985
- journal article
- Published by Taylor & Francis in Philosophical Magazine Part B
- Vol. 51 (2) , 107-117
- https://doi.org/10.1080/13642818508240555
Abstract
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.Keywords
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