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Electron localization and delocalization indices for solids
Author(s) -
Baranov Alexey I.,
Kohout Miroslav
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21784
Subject(s) - delocalized electron , ionic bonding , electron localization function , electron delocalization , covalent bond , chemistry , electron density , basis (linear algebra) , electron , molecular solid , chemical physics , electron exchange , atoms in molecules , computational chemistry , molecule , physics , quantum mechanics , ion , mathematics , organic chemistry , geometry
The electron localization and delocalization indices obtained by the integration of exchange‐correlation part of pair density over chemically meaningful regions of space, e.g., QTAIM atoms are valuable tools for the bonding analysis in molecular systems. However, among periodic systems only few simplest models were analyzed with this approach until now. This contribution reports implementation and evaluation of the localization and delocalization indices on the basis of solid state DFT calculations. A comparison with the results of simple analytical model of Ponec was made. In addition, a small set of compounds with ionic (NaCl), covalent (diamond, graphite), and metallic (Na, Cu) bonding interactions was characterized using this method. Typical features of different types of bonding were discussed using the delocalization indices. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011