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- W2109061782 abstract "The geometrical parameters, vibrational frequencies, and binding energies for (H2O3)n (n = 1-5) have been investigated using various quantum mechanical techniques. The possible structures of the clusters (n = 2-5) are fully optimized and the binding energies are predicted using energy differences at each optimized geometry. The harmonic vibrational frequencies are also determined and zero-point vibrational energies (ZPVEs) are considered for the better prediction of the binding energy. The best estimation of the binding energy for the dimer is 8.65 kcal/mol. For n = 2 and 3, linear structures with all trans forms of the HOOOH monomers are predicted to be the lowest conformations in energy, while the cyclic structures with all cis-HOOOH monomers are preferable structures for n = 4 and 5." @default.
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- W2109061782 date "2012-09-20" @default.
- W2109061782 modified "2023-10-06" @default.
- W2109061782 title "Theoretical Approach for the Structures, Energetics and Spectroscopic Properties of (H<sub>2</sub>O<sub>3</sub>)<sub>n</sub>(n = 1-5) Clusters" @default.
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- W2109061782 doi "https://doi.org/10.5012/bkcs.2012.33.9.3017" @default.
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