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Abstract:
The bonding in the ground state of C-2 is examined using a combined
approach based on the analysis of domain-averaged Fermi holes and of the
contributions to covalent bond orders that can be associated with
individual localised natural orbitals. The sigma system in this molecule
turns out to be particularly sensitive, evolving from a description that
includes a fairly traditional shared electron pair sigma bond, for a
range of intermediate nuclear separations, to a somewhat different
situation near equilibrium geometry, where non-classical repulsive
interactions are particularly important. The various results provide
further support for the view that the electronic structure of this
molecule sufficiently exceeds the scope of traditional bonding paradigms
that attempts to classify the bonding in terms of a classical bond
multiplicity are highly questionable.
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