Exploration of stability, thermochemistry, and bonding of microhydrated N2O clusters
Year: 2025
Type: conference-paper
Abstract: Using density functional theory (DFT), the geometry, stability, thermochemistry, and bonding of microhydrated N2O clusters (N2·Wn (n=1–12)) were investigated. The DFT analysis shows that water molecules ascend to form a cage structure while N2O sits on top of them. The cage geometries of water content and N2O seclusion reveal a weak connection between N2O 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 N2O 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 Vs,max value on the H-atom at the end of an H2O molecule, which aids in the addition of more water molecules to the clusters. QTAIM and NCI studies confirm that N2O-water complexes are stabilized mainly by weak noncovalent interactions such as N··OW, O··OW, and O··HW.
Authors: Gowmiyaa Ganesan, Natarajan Sathiyamoorthy Venkataramanan
Institution: Dayananda Sagar University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
SDG: Climate action
Open Access status: diamond
OpenAlex ID: W4409299552