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  New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C2

Cooper, D. L., Ponec, R., & Kohout, M. (2016). New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C2. Molecular Physics, 114(7-8), 1270-1284. doi:10.1080/00268976.2015.1112925.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-711F-A Version Permalink: http://hdl.handle.net/21.11116/0000-0001-08F7-0
Genre: Journal Article

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 Creators:
Cooper, David L.1, Author
Ponec, Robert1, Author
Kohout, Miroslav2, Author              
Affiliations:
1External Organizations, ou_persistent22              
2Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863417              

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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. [GRAPHICS] .

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 Dates: 2016-04-172016-04-17
 Publication Status: Published in print
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Title: Molecular Physics
  Other : Mol. Phys.
Source Genre: Journal
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Publ. Info: London : Taylor & Francis
Pages: - Volume / Issue: 114 (7-8) Sequence Number: - Start / End Page: 1270 - 1284 Identifier: ISSN: 0026-8976
CoNE: https://pure.mpg.de/cone/journals/resource/954925264211