科研之友
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摘要
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 Be-2 are considered for short nuclear separations, for which these systems are demonstrably not bound, and the sigma framework of N-2 near its equilibrium geometry is examined.
- 出版日期2015-7-18
