The molecular structures of the hydrated clusters of the HCl molecule, are examined by employing density functional molecular orbital methods. The most stable structures of the clusters are found to be of the proton nontransferred type. In the case of the cluster, the proton nontransferred and proton transferred structures have nearly similar energies. There are several stable isomers for the case and the structures of these isomers are found to be all proton transferred. The relative stabilities of the direct ion-pair and the indirect ion-pair are discussed in conjunction with their structures. The prediction of the IR spectra of the stable clusters clearly indicate the large red-shifts of the H–Cl stretching and hydrogen-bonded O–H stretching frequencies.
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Research Article| July 15 1998
Structures and stability of hydrated clusters of hydrogen chloride,
Suyong Re, Yoshihiro Osamura, Youhei Suzuki, Henry F. Schaefer; Structures and stability of hydrated clusters of hydrogen chloride, . J. Chem. Phys. 15 July 1998; 109 (3): 973–977. https://doi.org/10.1063/1.476640
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