THE QUANTUM MECHANICAL INVESTIGATION OF THE INTERACTIONS BETWEEN H₂SO₄ AND HNO₃ MOLECULES AND WATER CLUSTERS

Year 2025, Volume: 26 Issue: 1, 28 - 44, 25.03.2025

Fatime Mine Balcı

https://doi.org/10.18038/estubtda.1550772

Abstract

Nitric acid and sulfuric acid can form various hydrogen bonds with each other, creating stable species with water molecules. Additionally, these acid molecules are also significant from an atmospheric perspective and play an important role in atmospheric chemistry. This theoretical study focuses on the analysis of intermolecular interactions in structures obtained by scanning the potential energy surface of clusters formed by nitric acid and sulfuric acid with two and three water molecules. In the structures obtained with three water molecules, the ionic forms of these acid molecules were observed. The most stable structures energetically are those where nitric acid acts as a proton donor to sulfuric acid. The results of all the structures obtained were analyzed structurally, energetically, and spectroscopically.

Keywords

H2SO4, HNO3, Water, Intermolecular Interaction, Quantum Mechanical Calculation

Thanks

In this study, all numerical calculations were carried out entirely at the TÜBİTAK ULAKBİM High Performance and Grid Computing Center (TRUBA resources).

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