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ENDOR Investigation of Cu ++ Centres in NH 4 Cl. II. Theoretical Interpretation
Author(s) -
Boettcher F.,
Spaeth J. M.
Publication year - 1974
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.2220620106
Subject(s) - halide , alkali metal , impurity , chemistry , interpretation (philosophy) , molecule , ion , wave function , atomic physics , envelope (radar) , lattice (music) , crystallography , inorganic chemistry , molecular physics , computational chemistry , physics , telecommunications , radar , organic chemistry , computer science , acoustics , programming language
A theoretical interpretation is given of the superhyperfine (shf) interactions of two Cu ++ centres in NH 4 Cl described in Part I. In the approximation of an orthogonalised envelope function including covalency admixtures and using free ion and free molecule wave functions the centres can be understood as complex centres: [CuCl 2 (H 2 O) 2 ] (centre I) and [CuCl 4 (NH 3 ) 2 ] 2− (centre II). The shf data of the NH 3 and H 2 O molecules are understood only qualitatively in this approximation, whereas the higher shell lattice nuclei are quantitatively understood as well as those in simple impurity defects in alkali halides. The analysis gives further support for the models proposed for the two centres in Part I.