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

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Kohout,  Miroslav
Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0026-B504-A
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.