Abstract
AbstractChemical bonding in the isomers of the formally triply bonded Si2H2 system are studied from the point of view of electron localization function (ELF) bond basin populations and atoms‐inmolecules (AIM) delocalization indices. Calculation carried out at the B3LYP/6‐31 + G(d,p) and MP2 (FC)/6‐31 + G(d,p) level leads to ELF topographies and basin populations that are in good agreement with our intuitive chemical pictures of bonding in these molecules. One single, two double, and one triple siliconsilicon bonds are found in the four isomers. It is shown that, with one AIM exception, ratios of basin populations and delocalization indices are consistent and useful in characterizing the nature of the chemical bonding involved. © 2002 John Wiley & Sons, Inc. Heteroatom Chem 13:53–62, 2002; DOI 10.1002/hc.1106
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