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- W2074686003 abstract "The formation of Zr+(H2)n clusters (n = 1−7) has been studied both experimentally and theoretically. Binding energies were determined via temperature-dependent equilibrium measurements, giving −ΔH0° = 14.5 ± 0.3, 10.7 ± 0.2, 10.1 ± 0.3, 9.1 ± 0.5, 9.2 ± 0.5, 8.9 ± 0.6, and 8.5 ± 0.8 kcal/mol for n = 1−7, respectively. Both DFT(B3LYP) and MP2 calculations gave binding energies in excellent agreement with experiment. Zr+ appears to insert into the first H2 to form the dihydride as predicted by theory. The rate of insertion was observed to have a negative temperature dependence and a positive pressure dependence, suggesting a cluster-assisted insertion mechanism. Interestingly, both DFT and MP2 calculations suggest that the dihydride may “uninsert” to form a pure dihydrogen cluster with n between 5 and 7." @default.
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- W2074686003 date "2000-12-23" @default.
- W2074686003 modified "2023-10-09" @default.
- W2074686003 title "Mechanistic and Energetic Details of Adduct Formation and σ-Bond Activation in Zr<sup>+</sup>(H<sub>2</sub>)<i><sub>n</sub></i> Clusters" @default.
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- W2074686003 doi "https://doi.org/10.1021/jp003035u" @default.
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