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KMID : 1059520150590050387
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Journal of the Korean Chemical Society
2015 Volume.59 No. 5 p.387 ~ p.396
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Theoretical Study for the Structures and Binding Energies of HOOO-(H2O)n (n=1~5) Cluster
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Kim Jong-Min
Hong Sung-Yoon
Kim Seung-Joon
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Abstract
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The DFT and ab initio calculations have been performed to elucidate hydrogen interaction of HOOO-(H2O)n (n=1~5) clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The trans conformer of HOOO monomer is predicted to be thermodynamically more stable than cis form at the CCSD(T) level of theory. For HOOO-(H2O)n clusters, the geometries are optimized at B3LYP/aug-cc-pVTZ and CAM-B3LYP/aug-ccpVTZ levels of theory. The binding energy of HOOO-H2O cluster is predicted to be 6.05 kcal/mol at the MP2//CAM-B3LYP/ aug-cc-pVTZ level of theory after zero-point vibrational energy (ZPVE) and basis set superposition error (BSSE) correction. The average binding energy per H2O is increased according to adding a H2O moiety in HOOO-(H2O)n clusters up to 7.2 kcal/mol for n=5.
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KEYWORD
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HOOO(H2O)n cluster, DFT, H-bond interaction
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