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A new approach to overlap repulsion
Author(s) -
Sharma M. N.,
Kant A.,
Misra K. D.
Publication year - 1977
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.2220790138
Subject(s) - halide , alkali metal , bohr model , ion , halogen , ionic bonding , atom (system on chip) , compressibility , chemistry , ionic radius , chemical physics , thermodynamics , computational chemistry , physics , inorganic chemistry , quantum mechanics , alkyl , organic chemistry , computer science , embedded system
Introducing the concept of interorbital distance (δ i ), a new form of overlap repulsion (Ψ R = Aδ i n ) for ionic crystals is suggested. Alkali halide crystals are considered for the present purpose. The theory is based on the assumption that the ions possess a structure like the Bohr atom and this assumption along with other basic considerations exhibits a gap effect which leads to the formation of the present potential energy function. To test the validity of the new approach the compressibility (β) and the elastic constant (C ‖ ) of alkali halide crystals are evaluated. The closeness of theoretical and experimental values strongly supports the present approach. The ionic radii of alkali and halogen ions are also evaluated and discussed in detail in the light of Pauling's values.