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KMID : 1059520090530010007
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Journal of the Korean Chemical Society
2009 Volume.53 No. 1 p.7 ~ p.16
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Theoretical Investigation for the Molecular Structures and Dimerization Energies for Complexes of H2O-C6H6 Dimer
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Sun Ju-Yong
Kim Seung-Joon
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Abstract
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The global minimum structures of the benzene-water, Bz-H2O and benzene-water cation complex, [Bz-H2O]+ have been investigated using ab initio and density functional theory(DFT) with very large basis sets. The highest levels of theory employed in this study are B3LYP/cc-pVQZ for geometry optimization and MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVTZ for binding energy. The harmonic vibrational frequencies and IR intensities are also determined at the various levels of theory to confirm whether the structure of water complex is affected by the presence of benzene. The binding energies of Bz-H2O (N-1) structure are predicted to be 3.92 kcal/mol (De) and 3.11 kcal/mol (D0) after the zero-point vibrational energy correction at the MP2/cc-pVQZ//B3LYP/cc-pVQZ level of theory. The binding energies of [Bz-H2O]+ (C-1) structure are predicted to be 9.06 kcal/mol for De and 7.82 kcal/mol for D0 at the same level of theory.
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KEYWORD
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Benzene-Water dimer, Bz-H2O, DFT, [Bz-H2O]+, MP2
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