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Bond indices in solids: Extended analytical model
Author(s) -
Ponec Robert
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.21898
Subject(s) - lattice (music) , statistical physics , bond , metallic bonding , materials science , metal , physics , metallurgy , economics , finance , acoustics
Abstract The analytical model suggested some time ago for the calculation of bond indices in infinite periodical structures was reconsidered and extended so as to provide not only realistic estimate of the extent of electron sharing localized among individual pairs of the atoms in the lattice but also to detect the eventual presence of multicenter bonding in metallic solids. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011