Molecular modelling interaction propensity

It is possible to define a molecular index P for the induction term to be used in combination with the MEP Va to get a detailed description of the spatial propensity of the molecule to develop electrostatic interactions of classical type. Both functions are used under the form of an interaction with a unit point charge q placed at position r. In the case of Va this means a simple multiplication in the case of Pa there is the need of making additional calculations (to polarize the charge distribution of A). There are fast methods to do it, both at the variational level and at the PT level. The analysis of Pa has not yet extensively been used to model IND contributions to AE, and it shall not be used here. This remark has been added to signal that when one needs to develop interactions potentials for molecular not yet studied interactions including, e.g., complex solutes, the use of this approach could be of considerable help. 

Characterizes molecular stmcture also by their propensity to engage chemical reactivity, with specific frontier measure appropriately modeled by the Fukui function (the density to number of electrons derivatives) as well as the chemical hardness iteratively evolution among adducts in a complex chemical interaction or through various chemical interactions channels (so explaining by quantum chemical reactivity principles the Le Chatelier-Braim principle of reactive equilibrium and bonding, or the electronic delocalization by novel sharing index, just to name few preeminent applications) ... 

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