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

► Evolution of the electron density for the HLi⋯NH3 → H2⋯LiNH2 reaction consists of five topological steps. The analysis of ELF functions shows eight steps. ► Full description of ELF requires an analysis of (3, −1) CPs for H-H and Li-H bonds. ► The TS is not associated with any catastrophe of the electron density or ELF field.