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A critical study of the cluster model for ionic crystals
Author(s) -
Lobatch V. A.,
Sobolev A. B.,
Rubik I. R.,
Taurian O. E.,
Calais J.L.
Publication year - 1984
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.560260815
Subject(s) - ionic crystal , ionic bonding , normalization (sociology) , cluster (spacecraft) , coulomb , atomic orbital , crystal (programming language) , computational chemistry , chemical physics , materials science , statistical physics , chemistry , physics , ion , computer science , quantum mechanics , programming language , sociology , anthropology , electron
In order to be useful for ionic crystals cluster calculations must be modified so as to simulate the crystal potential in a reasonable way. Two aspects of such calculations—the normalization of the orbitals and the construction of the coulomb potential—are analyzed in some detail. Illustrative calculations are carried out for MgO and the results are compared with experimental data and with other theoretical results.