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Modification of the INDO Calculation Scheme and Parametrization for Ionic Crystals
Author(s) -
Stefanovich E.,
Shidlovskaya E.,
Shluger A.,
Zakharov M.
Publication year - 1990
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.2221600214
Subject(s) - parametrization (atmospheric modeling) , ionic bonding , crystal (programming language) , ionic crystal , scheme (mathematics) , molecule , chemical physics , function (biology) , chemistry , computational chemistry , materials science , ion , molecular physics , physics , mathematics , quantum mechanics , computer science , mathematical analysis , organic chemistry , programming language , radiative transfer , evolutionary biology , biology
A new parametrization of the semiempirical quantum‐chemical INDO method is proposed for the study of the electronic structure of a wide class of perfect and defective ionic insulating crystals. The applicability of the “cut‐off function” concept for the calculations of exchange interactions in the large unit cell (LUC) model is also briefly discussed. Both, the proposed calculation scheme and the parametrization are tested on a number of molecules, ionic crystals (LiH, LiF, LiCl, KCl, MgO, K 2 SO 4 ), and (100) crystal surfaces of LiF, KCl, MgO.