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Updated: Jun 23, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Why do dipole moments of HCl-water clusters fail to determine acid dissociation?
Lei Zhuang1, Jing Wang1, Jianguo Wan2
1School of Materials Science and Physics, China University of Mining and Technology, Xuzhou, Jiangsu 221116, China. chuanfuh@cumt.edu.cn.
Abstract:
This paper quantitatively examines why dipole moments of HCl(H2O) 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.
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