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ABSTRACT
The bonding in the ground state of C2 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 σ system in this molecule turns out to be particularly sensitive, evolving from a description that includes a fairly traditional shared electron pair σ 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.
GRAPHICAL ABSTRACT
Acknowledgement
We thank Gernot Frenking (Philipps-Universität Marburg) for helpful comments and for sending us a preprint of Ref. 17.
Supplemental data for this article can be accessed http://dx.doi.org/10.1080/10.1080/00268976.2015.1112925
Disclosure statement
No potential conflict of interest was reported by the authors.
