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

Ab initio and density functional calculations are used to analyze the interaction between a molecule of isocyanic acid (HNCO) 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. Comparisons are made with results from recent theoretical studies of the H-bond clusters of water with isotopomer HCNO (fulminic acid). Atom in molecules (AIM) is used to analysis cooperative effect on topological parameters.