Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Theoretical Approach for the Structures, Energetics and Spectroscopic Properties of (H2O3)n (n = 1-5) Clusters

  • Seo, Hyun-Il (Department of Chemistry, HanNam University) ;
  • Bahng, Jin-Ah (Department of Chemistry, HanNam University) ;
  • Kim, Yeon-Cheol (Department of Politics, Communication & International Studies, HanNam University) ;
  • Kim, Seung-Joon (Department of Chemistry, HanNam University)
  • 투고 : 2012.05.07
  • 심사 : 2012.06.25
  • 발행 : 2012.09.20
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초록

The geometrical parameters, vibrational frequencies, and binding energies for $(H_2O_3)_n$ (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.

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피인용 문헌

  1. Recent Advances in the Chemistry of Hydrogen Trioxide (HOOOH) vol.113, pp.10, 2013, https://doi.org/10.1021/cr300512s
  2. (n=1-4, m=1-4) Dimers vol.59, pp.2, 2015, https://doi.org/10.5012/jkcs.2015.59.2.117
  3. = 1-4) clusters vol.116, pp.19, 2016, https://doi.org/10.1002/qua.25204
  4. Structure of hydrogen tetroxide in gas phase and in aqueous environments: relationship to the hydroperoxyl radical self-reaction vol.27, pp.1, 2016, https://doi.org/10.1007/s11224-015-0717-2