Login / Signup

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

Lei ZhuangJing WangJianguo WanChuanfu Huang
Published in: Physical chemistry chemical physics : PCCP (2024)
This paper quantitatively examines why dipole moments of HCl(H 2 O) 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.
Keyphrases
  • electron transfer
  • molecular dynamics simulations
  • genome wide
  • single cell
  • dna methylation