Theoretical study and AIM analysis of hydrogen bonded clusters of water and hydrazoic acid

Ab initio and density functional calculations are used to analyze the interaction between a molecule of hydrazoic acid (HN3) with 1, 2, 3, and 4 molecules of water at B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. Cooperative effect (CE) in terms of stabilization energy of clusters are calculated and discussed as well. Atom in molecules (AIM) are used to analysis cooperative effect on topological parameters.