Abstract
Molecular clusters of two acidic species, H2SO4 and HNO3, were investigated using ab initio methods to observe intermolecular interactions. Geometric optimizations were conducted at the MP2 level using aug-cc-pVDZ and aug-cc-pVTZ basis sets. Eleven different stable geometries were detected on the intermolecular potential energy surface. Two main theories, atoms in molecules (AIM) and non-covalent interactions (NCI), were used to analyze the nature of hydrogen bonds in the H2SO4⋯HNO3 system. The results are discussed in terms of structural, energetic, spectroscopic and topological perspectives.
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