Why do dipole moments of HCl-water clusters fail to determine acid dissociation?

Phys Chem Chem Phys. 2024 Jun 26;26(25):17910-17917. doi: 10.1039/d4cp01316f.

Abstract

This paper quantitatively examines why dipole moments of HCl(H2O)n=1-8 cannot serve as the dissociation criterion for acid molecules using the Hirshfeld-I approach. Also, we propose the possible experimental parameter 〈P(HCl)〉, whose statistical average enables the assessment of acid dissociation in mixed clusters. Furthermore, our calculations reveal that a minimum of four water molecules are necessary to dissociate an HCl molecule.