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- W3023766613 abstract "The hydrated bisulfate ion clusters (HSO₄–(H₂O)ₙ, n = 1–10) were optimized at the M06/6-311++G(d,p) level. The factors affecting ν₂-SOH of the clusters involved vibration coupling between ν₂-SOH and the water wagging libration mode (W-H₂O) and hydrogen bonding effect. In order to understand the vibration coupling between W-H₂O and ν₂-SOH for the bisulfate clusters, D₂O instead of H₂O and Se instead of S were used to estimate the uncoupling frequency of ν₂-SOH and W-H₂O, respectively. For HSO₄–·H₂O-I, the uncoupling frequencies of ν₂-SOH and W-H₂O were obtained at 752.0 and 753.4 cm–¹. After coupling, the frequencies appeared at 782.2 and 732.6 cm–¹. H₂S and NH₄⁺ instead of D₂O in HSO₄–·D₂O-II were compared to analyze the effect of hydrogen bond. The sequence of hydrogen bond strength was found to be HSO₄–·H₂S-II < HSO₄–·D₂O-II < HSO₄–·NH₄⁺-II with the respective ν₂-SOH at 736.7, 740.5, and 802.2 cm–¹ increasing in the same order. In HSO₄–·(H₂O)ₙ, coupling appeared when n was from 1 to 8. For HSO₄–·(D₂O)ₙ, no coupling between ν₂-SOH and D₂O librations made it possible to understand the hydrogen bonding effect on the ν₂-SOH. The frequencies of ν₂-SOH for clusters HSO₄–(D₂O)ₙ almost linearly decreased from 752.0 to 854.6 cm–¹ with n from 1 to 10." @default.
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- W3023766613 date "2012-01-01" @default.
- W3023766613 modified "2023-09-28" @default.
- W3023766613 title "Intermolecular Vibration Coupling between Libration of Water and ν2-SOH for Clusters HSO4–(H2O)n B" @default.
- W3023766613 hasPublicationYear "2012" @default.
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