ABSTRACT
Systems ............................................................................................................ 229 Keywords ................................................................................................................. 231
9.1 INTRODUCTION
Within the Bose-Einstein condensates (BEC) – density functional Theory (DFT) context, the question of whether the quantum chemical bonding homopolar picture may allow for such special modeling extension is here responded in positive through employing the Gross-Pitaevsky equation for the condensed wave function of bosons as an extension to the consecrated Heitler-London quantum description when bonding and anti-bonding electrons are considered as pairing to form bosons with 0 and 1 magnetic moments (spins) respectively. The results show that the same form of the quantum chemical bonding and anti-bonding wave functions might characterize the bosonic condensed wave functions, respectively, however experiencing different energetic states (with the contribution of a BECChemBond term experiencing the gap of the so called bosonic-fermionic degeneracy of the chemical bonding) relying on the correcting the fermionic energetic spectrum by some fraction of it with the coupling related with the chemical hardness (from fermionic side) reduced by the bosonic strength (from the bosonic side). The present Heitler-London-Bose-Einstein (superfluid) picture may eventually lead with a reformulation and the control of the frontier reactivity as well as the more subtle quantum concepts as the delocalization, aromaticity or other collective manifestations in complex macromolecules and nanosystems assimilated with diluted systems of bosons of fermions (Putz, 2011d, 2011e, 2011f).
