Domain-averaged Fermi-hole analysis

Pelster, A., Kleinert, H. (1996). Relations between Markov processes via local time and coordinate transformations. Phys. Rev. Lett. 78, 565-569. (arXiv cond-mat/9608120v2) Ponec, R., Cooper, D. L. (2007). Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds from the analysis of domain-averaged Fermi holes. FamrfqyDwcMss. 135, 31-42. 

Ponec R, Cooper DL (2007) Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds from the analysis of domain-averaged Fermi holes. Faraday Dis 135 31 2... 

As tools for measuring electron delocalization, we opt for the visual inspection of the occupied orbitals and especially the so-called domain-averaged Fermi-hole (DAFH) analysis and MCI. Both of these require availability of atomic overlap matrices, where the overlap between two molecular orbitals is obtained in atom condensed form. This requires the definition of an atom in the molecule and in this study we chose the Ftirshfeld-I method. Finally, we introduce ring current maps in the ipso-centric approach. 

In addition to the numerical information provided by the values of various bond indices, the family of tools for the description of molecular structure was complemented some time ago by the new approach based on the analysis of the so-called domain averaged Fermi holes (DAFH). The most straightforward definition of these holes is via the restricted integration of the exchange part of the pair density [cf. eqn (2))... 

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