Electronic structure of atomic hydrogen at anion sites in KCl

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Abstract
Theoretical calculations are presented of the hyperfine and superhyperfine interactions of Hs,a0 centres (atomic hydrogen at anion site) in KCl in various models. Ligand polarisation by unscreened charges proves very important for the interpretation of the experimental data. The experimental hyperfine and superhyperfine interactions can be explained satisfactorily by a configuration mixing of the states H0-Cl--K+, H--Cl0-K+ and H--Cl--K2+, in which ligand polarisation effects, localised vibrations of hydrogen and the displacements of nearest neighbours due to the charge of the anion vacancy are taken into account. The results illustrate what may be a general phenomenon: modest charge transfers from weak covalency can have their main effect by polarising neighbouring ions.