Electron population uncertainty and atomic covalency

The atoms-in-molecules (AIM) index of atomic covalency is directly related to the AIM atomic population uncertainty. The covalent bond order, delocalization index, and, therefore, the atomic covalency are maximal when electron pairs are equally shared by the atoms involved. When polarization effects...

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Bibliographic Details
Published inChemical physics Vol. 327; no. 2; pp. 327 - 334
Main Author Chesnut, D.B.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 11.09.2006
Subjects
AIM atoms
Atomic covalency
Covalent bond order
Electron population
Uncertainty
Electron population
Covalent bond order
AIM atoms
Atomic covalency
Uncertainty
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Summary:The atoms-in-molecules (AIM) index of atomic covalency is directly related to the AIM atomic population uncertainty. The covalent bond order, delocalization index, and, therefore, the atomic covalency are maximal when electron pairs are equally shared by the atoms involved. When polarization effects are present, these measures of covalent bond character decrease. We present atomic covalences for the single- and double-heavy atom hydrides of elements of the first and second low rows of the periodic table to illustrate these effects. Some usual behavior is seen in hydrogen-bridged species due in some cases to stronger than expected multicenter bonds and in other cases to many atoms contributing to the covalency index.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2006.05.005