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Implications of Ligand Field Theory for Substitutional and Interstitial H Atoms and H − Ions in the Alkali Halides and Alkaline Earth Fluorides
Author(s) -
Hagston W. E.
Publication year - 1970
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.19700390222
Subject(s) - alkali metal , halide , chemistry , ligand field theory , alkaline earth metal , ion , hyperfine structure , inorganic chemistry , absorption spectroscopy , atomic physics , computational chemistry , physics , quantum mechanics , organic chemistry
It is shown that the model developed for the U 2 centre in the alkali halides [1] is qualitatively successful in accounting for the magnetic properties of substitutional and interstitial hydrogen centres in the alkaline earth fluorides. An interconnection between the present theory and that required in the theory of the hyperfine interaction of F centres in these compounds is also pointed out, as well as a suggestion for utilizing the Löwdin orthogonalization technique as a means of quantitatively estimating covalency effects for the various shells of ligands next to a hydrogen impurity. Following a discussion of the properties expected for U 3 centres in the alkali halides, certain possible anomalies in the recent assignment [2] of ESR data to such a centre are pointed out. Finally the optical absorption spectra of U centres are investigated and attention is drawn to the fact that a combination of odd parity vibrations, odd harmonic crystal field components, and covalency effects can make allowed s → s and s → d one‐electron dipole transitions in addition to the usual s→p transitions. The resulting implications are briefly discussed.