Anatomy of Bond Formation. Insights from the Analysis of Domain-Averaged Fermi Holes in Momentum Space

Abstract

The lecture follows up with our recent systematic applications of the analysis of domain averaged Fermi holes (DAFH) for the description of the electron reorganization during the formation and/or splitting of chemical bonds and complements the original picture provided by the traditional DAFH analysis in ordinary r-space by the complementary insights into details of the dissociation process in the momentum space1. The approach was applied to the analysis of the dissociation process in several simple diatomic molecules (H2, LiH and N2) and we believe that new insights provided by such an alternative description noit only contribute to the better understanding of the phenomenon of chemical bonding, but also to throw some new light on the origin of the so-called bond directional principle (BDP)