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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 9
BKCSDE 33(9)
September 20, 2012 


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

Hyun-Il Seo, Jin-Ah Bahng, Yeon-Cheol Kim, Seung-Joon Kim*
DFT, HOOOH, (H2O3)n, Binding energy
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.
3017 - 3024
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