Abstract
A study was carried out on the hydrazine molecule including the evolution of the properties of its bonds and the atomic properties of its constituent atoms during internal rotation. For this purpose, the theory of atoms in molecules (AIM) was used at various levels of calculation, with and without electron correlation, and using basis sets with and without diffuse functions. The results obtained allow us to establish the need to include electron correlation when performing this type of calculation, and the need to use diffuse functions on heavy atoms. The origin of the rotation barrier and the nitrogen inversion barrier was analysed through the AIM theory.
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