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Importance of exchange effects in the deformation of interacting ions
Author(s) -
Gutowski Maciej,
Ka̧lkol Małgorzata,
Piela Lucjan
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230513
Subject(s) - deformation (meteorology) , cluster (spacecraft) , molecule , ion , chemical physics , field (mathematics) , inclusion (mineral) , chemistry , electrostatic interaction , molecular physics , computational chemistry , materials science , mineralogy , composite material , organic chemistry , computer science , mathematics , pure mathematics , programming language
In calculations for liquids or solids one often considers a limited cluster of atoms or molecules in the electrostatic field of their environment. In this paper possibilities of improving this model by inclusion of the exchange deformation potential are shown. The reported numerical results for the LiF and NaF molecules as well as for the LiF and NaF perfect crystals indicate the importance of the exchange deformation effects.