Total electron energy density at BCP

The characteristics of BCP inform on the nature of atom-atom interaction since attractors are attributed to the positions of atoms these are electron density at BCP (pbcp), laplacian of this electron density (V pbcp), the total electron energy density at BCP (Hbcp) and the components of the latter value the kinetic electron energy density (Gbcp - always positive value) and the potential electron energy density (Vbcp - always negative value). There are the following relations between the mentioned above values Eqs. 17.1 and 17.2. 

To compare the kinetic and potential energy densities on an equal standing, instead of the 2 1 virial ratio, Cremer and Kraka [110] evaluate the total electronic energy density at the BCP ... 

Bianchi et al retrieved the experimental electron density of Mn2(CO)io fi om a multipole analysis of accurate X-ray diffraction data at 120 K. A BP connects the two Mn atoms, but no cross BP was found between one Mn and the equatorial carbonyls of the other. The distribution of indicated closed-shell interactions for the metallic Mn-Mn bond and the dative Mn-CO bonds. An extensive analysis of the electron density, its Laplacian, a kinetic energy density G, the potential energy density V and the total energy density (= G + V), all evaluated at the BCP, leads to a classification. The Laplacian around the CO ligands shows that the carbon centroids of negative charge move toward the Mn atom indicating the polarization sense of the CO molecules. 

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