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

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

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