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| - Theoretical Calculation of Structures and Proton Transfer in HydratedAmmonia−Hydrogen Chloride Clusters
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| - Ab initio molecular orbital calculations have been performed to investigate the structures and quantum effectsof the proton motion in NH3:HCl:(H2O)n (n = 0−3) clusters using a MP2/aug-cc-pVDZ level of theory.Three new stable structures and one transition-state structure are investigated for these clusters. The detailedanalyses of the intermolecular interactions suggest that three-body interactions play an important role todetermine the relative stability in each size of cluster. The quantum effects of the proton motion result infrequency shifts for proton-stretching modes. Our one-dimensional and two-dimensional models fairly closelyreproduce the experimental proton-stretching vibrational frequency of the NH3:HCl cluster. The most stableisomer for n = 1 has a proton-transfer structure, which is weakened by the quantum effects of the protonmotion.
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