Enhanced Stability of Non-Proton-Transferred Clusters of Hydrated Hydrogen Fluoride HF(H2O)n (n = 1−7): A Molecular Orbital Study

作者：Suyong Re · 发表于：The Journal of Physical Chemistry A · 年份：2001 · DOI：10.1021/jp011003g · 被引用次数：45 · 研究领域：Advanced Chemical Physics Studies、Inorganic Fluorides and Related Compounds、Molecular Spectroscopy and Structure

The results of a molecular orbital study on structures and stabilities are presented for the hydrated clusters of the hydrogen fluoride (HF) molecule, HF(H 2 O) n ( n = 1−7). For each cluster system, the most stable structure is found to be the non-proton-transferred type, but not the ion-pair form. The computational results are quite consistent with the weak acidity of the HF in water. The differences between HF(H 2 O) n and HCl(H 2 O) n cluster systems are further discussed for the structure and stability depending on the cluster size. The calculated IR spectra of the stable HF(H 2 O) n clusters predict large red-shifts of H−F and hydrogen-bonded O−H stretching frequencies.