QUANTUM-CHEMICAL ANALYSIS OF COMPLEXES FORMED BETWEEN Ar AND HCl ISOTOPOLOGUES: STUDYING SOLVATION EFFECTS USING AIM, RDG, AND NCI METHODS

In this study, the spectroscopic properties and intermolecular interactions of the HCl molecule and its isotopologues (H35Cl, H37Cl, D35Cl and D37Cl) in a liquid argon (Ar) solvation environment were investigated at the MP2/aug-cc-pVTZ theoretical level. The calculated harmonic vibrational frequencies were corrected using scaling factors of 0.95 for HCl and 0.96 for DCl. The results indicated that the increase in reduced mass due to isotopic substitution (hydrogen to deuterium) leads to an increase in the moment of inertia and a decrease in the rotational constant (B ~ 1/I). It was determined that the HCl molecule retains its rotational motion in the liquid argon medium, and a Q branch is formed under the influence of this environment. Furthermore, it was observed that within the vibrational band range of the DCl molecule, the number of rotational transitions and the intensity of the Q branch for the deuterated isotopologues (D35Cl and D37Cl) are higher compared to HCl. AIM, RDG, and NCI analyses confirmed that the interactions for the Ar···HCl complex exhibit a van der Waals character.

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