Exploration of stability, thermochemistry, and bonding of microhydrated N₂O clusters

Abstract Using density functional theory (DFT), the geometry, stability, thermochemistry, and bonding of microhydrated N 2 O clusters (N 2 ·W n (n=1–12)) were investigated. The DFT analysis shows that water molecules ascend to form a cage structure while N 2 O sits on top of them. The cage geometries of water content and N 2 O seclusion reveal a weak connection between N 2 O and water clusters. The complexes are stable because the calculated adsorption energy, association energy, and incremental association energy were all negative. At the high ambient temperature, all of the isomers contribute to cluster formation. The enthalpy favors the formation of hydrated N 2 O complexes across the entire range of heights of the atmosphere. Generally speaking, as altitude increases, the enthalpy and free energy change decreases. We also noticed a variation at the tropopause in the clusters’ enthalpy change. MESP study reveals an increased V s,max value on the H-atom at the end of an H 2 O molecule, which aids in the addition of more water molecules to the clusters. QTAIM and NCI studies confirm that N 2 O-water complexes are stabilized mainly by weak noncovalent interactions such as N··O W , O··O W , and O··H W .