Theoretical Insights into the Electron Capture Behavior of H₂SO₄···N₂O Complex: A DFT and Molecular Dynamics Study

Both sulfuric acid (H₂SO₄) and nitrous oxide (N₂O) play a central role in the atmospheric chemistry in regulating the global environment and climate changes. In this study, the interaction behavior between H₂SO₄ and N₂O before and after electron capture has been explored using the density functional theory (DFT) method as well as molecular dynamics simulation. The intermolecular interactions have been characterized by atoms in molecules (AIM), natural bond orbital (NBO), and reduced density gradient (RDG) analyses, respectively. It was found that H₂SO₄ and N₂O can form two transient molecular complexes via intermolecular H-bonds within a certain timescale. However, two molecular complexes can be transformed into OH radical, N₂, and HSO₄- species upon electron capture, providing an alternative formation source of OH radical in the atmosphere. Expectedly, the present findings not only can provide new insights into the transformation behavior of H₂SO₄ and N₂O, but also can enable us to better understand the potential role of the free electron in driving the proceeding of the relevant reactions in the atmosphere.