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Interatomic Interactions in Alkali Halides
Author(s) -
Abarenkov I. V.,
Antonova I. M.
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.19700380228
Subject(s) - halide , alkali metal , ion , atomic orbital , chemistry , atomic physics , computational chemistry , physics , inorganic chemistry , electron , quantum mechanics , organic chemistry
Using free ion orbitals two‐body and three‐body potentials between nearest and next‐nearest neighbours in several alkali halides have been calculated. The two‐body potentials have been calculated without any expansion in power‐series of overlap integral S . The three‐body potentials have been calculated approximately, only terms of the order S 2 being retained. The results show that the use of the free ion orbitals leads to somewhat too strong repulsion between the ions.