MOLECULAR ORBITAL STUDY OF THE HYDRATED CLUSTERS OF STRONG ACIDS WITH WATER MOLECULES
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Date
1998
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Publisher
Ohio State University
Abstract
The molecular structures and vibrational frequencies of the hydrated clusters of the strong acids, $HCl\bullet (H_{2}O)_{n}$ and $H_{2}SO_{4}\bullet (H_{2}O)_{n}); n=1\sim 5$, are examined by employing the density functional molecular orbital method. When the number of water molecules is small, the hydrated clusters take the hydrogen-bonded structures without proton transfer. In the cases of $n\ge 4$, the proton transferred forms become dominant and there are many isomeric forms for both the direct ion-pair $X^{-}\bullet H_{3}O^{+}\bullet(H_{2} O)_{n-1}$, and indirect ion-pair $X^{-1}\bullet (H_{2}O)_{n-1}\bullet H_{3}O^{+}$ structures, where $X=Cl, HSO_{4}$. The calculated IR spectra of the stable clusters clearly indicate the large red-shifts of the stretching frequencies of the H-Cl and the O-H bond of $H_{2}SO_{4}$. The difference of the hydrated clusters of $HCl, H_{2}SO_{4}$, and HF is also discussed.
Description
Author Institution: Department of Chemistry, Faculty of Science, Rikkyo University; Center for Computational Quantum Chemistry, University of Georgia