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  Are orbital-resolved shared-electron distribution indices and Cioslowski covalent bond orders useful for molecules?

Cooper, D. L., Ponec, R., & Kohout, M. (2015). Are orbital-resolved shared-electron distribution indices and Cioslowski covalent bond orders useful for molecules? Molecular Physics, 113(0), 1682-1689. doi:10.1080/00268976.2015.1004377.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0026-B504-A Version Permalink: http://hdl.handle.net/21.11116/0000-0001-17CE-E
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: Values of a delocalisation index that is also known as the shared-electron distribution index can be resolved into contributions from individual domain-averaged Fermi hole functions. In order to assess the utility of this approach, as well as of the partitioning of Cioslowski covalent bond orders into contributions associated with individual localised natural orbitals, results are examined for three molecular test cases: HeH and Be2 are considered for short nuclear separations, for which these systems are demonstrably not bound, and the σ framework of N2 near its equilibrium geometry is examined.

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Language(s): eng - English
 Dates: 2015-01-262015-07-28
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1080/00268976.2015.1004377
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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: 113 (0) Sequence Number: - Start / End Page: 1682 - 1689 Identifier: ISSN: 0026-8976
CoNE: /journals/resource/954925264211