AIM and BET approach for ionic and covalent bond evolution in reaction of hydrogen elimination from ammonia and lithium hydride

The mechanism of the HLi + NH3 → LiNH2 + H2 reaction has been thoroughly analyzed using topological analysis of electron density (ρ) and Electron Localization Function (η). The pathway associated with the intrinsic reaction coordinate has been calculated at the B3LYP/aug-cc-pVTZ level. Five steps have been separated on ρ and eight steps on ρ evolution pathway. Each step has been characterized by a decay and formation of the critical points. This analysis reveals complementarity for η and ρ fields analysis.