Bond indices in solids: extended analytical model
1Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic v.v.i., Prague 6, Suchdol 2, 165 02, Czech Republic. rponec@icpf.cas.cz
Journal of Computational Chemistry
|August 9, 2011
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.
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