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Communications: Making density functional theory and the quantum theory of atoms in molecules converse: A local approach
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30.
30.Notice that the information carried by is lost, but is not relevant for our purpose. The ellipticity (which only focuses on the plane that is orthogonal to the bond path) would constitute an alternative. For the H bonds in Ref. 24, it lies in the [0.005–1.394] range, whereas the one for the agostic bonds in Ref. 25 is [0.703,1.534], so that overlap exists; thus ellipticity cannot be discriminative.
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/content/aip/journal/jcp/132/21/10.1063/1.3426312
2010-06-02
2014-07-29

Abstract

A first (local) bridge between Kohn–Sham density functional theory and the quantum theory of atoms in molecules of Bader is built by means of a second order reduced density gradient expansion of the exchange-correlation energy density at a given bondcritical point. This approach leads to the definition of new “mixed” descriptors that are particularly useful for the classification of the chemical interactions for which the traditional atoms in molecules characterization reveals insufficient, as for instance the distinction between hydrogen and agostic bonds.

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Scitation: Communications: Making density functional theory and the quantum theory of atoms in molecules converse: A local approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/21/10.1063/1.3426312
10.1063/1.3426312
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