Hirshfeld Division of the Molecular Ground-State Density

HIRSHFELD DIVISION OF THE MOLECULAR GROUND-STATE DENSITY 

This entropic approach to bonded fragments in a molecule has created a new impetus to a search for novel, information-distance measures of the chemical bond multiplicities [27,28]. The resulting entropic bond-orders reflect upon the molecular communication system involving the promolecular input probability scheme and the molecular output probability scheme, of finding electrons on specified AIM. Clearly, the promolecule probabilities of atomic assignments are modified in a molecule as a result of the communication noise created by the electron delocalization throughout the molecular system, via a network of the chemical bonds. Specific entropy differences have been found to reflect both the global and 

Let us begin a survey of this development with a brief reminder of the Hirshfeld (H) partition scheme and its information-theoretic justification. The stockholder division [34] of the molecular electron density p(r). experimental or theoretical, into the AIM densities, p(r) = X Pa(r)  

The original justification for this exhaustive division of p(r) was the stockholder principle, that the AIM should participate in the local molecular profit , p(r), in proportion to the their shares (D°(r) in the overall promolecular investment , P°(r)  

It has been shown [20], that this partitioning minimizes the information distance (missing information, entropy deficiency, directed divergence) [107], 

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Hirshfeld division of the molecular ground-state density 151... 

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