The dissociation of an acidic molecule in water clusters is a captivating and important subject. This paper employs hybrid density-functional theory to optimize $\mathrm{HCl}{\left({\mathrm{H}}_2\mathrm{O}\right)}_{n=1–8}$ structures under electric fields $(E_F=0-50\mathrm{MV}/\mathrm{cm})$. It finds that strong $E_F$ greatly enhances the average dipole moments (ADMs) of dissociated clusters $(n\ge 4)$, while undissociated clusters, including $n\le 3$, remain undissociated and exhibit negligible ADM changes. This means that the correlation between HCl dissociation and ADMs can be realized by increasing the $E_F$ strength, without changing the requirement of four water molecules for one HCl dissociation. A physical model elucidates this correlation, and beam deflection method is shown to operate effectively under significant $E_{Fs}$ (∼40 MV/cm), challenging the conventional assumption of lower field strengths.

Close

PrevNext

View figure in article

• Atomic & molecular clusters