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KMID : 1059520170610060328
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Journal of the Korean Chemical Society
2017 Volume.61 No. 6 p.328 ~ p.338
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Theoretical Investigation for the Structures and Binding Energies of H2O3 and Water (H2O) Clusters
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Seo Hyun-Il
Kim Jong-Min
Song Hui-Sung
Kim Seung-Joon
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Abstract
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The density functional theory(DFT) and ab initio calculations have been applied to investigate hydrogen interaction of H2O3(H2O)n clusters(n=1-5). The structures, IR spectra, and H-bonding energies are calculated at various levels of theory. The trans-H2O3 monomer is predicted to be thermodynamically more stable than cis form at the CCSD(T)/cc-pVTZ level of theory. For clusters, the geometries are optimized at the MP2/cc-pVTZ level of theory. The binding energy of H2O3-H2O cluster is predicted to be -6.39 kcal/mol at the CCSD(T)//MP2/cc-pVTZ level of theory after zero-point vibrational energy (ZPVE) and basis set superposition error (BSSE) correction. This result implies that H2O3 is a stronger proton donor(acid) than either H2O or H2O2. The average binding energies per H2O are predicted to be 8.25 kcal/mol for n=2, 7.22 kcal/mol for n=3, 8.50 kcal/mol for n=4, and 8.16 kcal/mol for n=5.
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KEYWORD
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Hydrogen polyoxide, H2O3(H2O)n clusters, Hydrogen bond, DFT
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