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http://dx.doi.org/10.5012/jkcs.2017.61.6.328

Theoretical Investigation for the Structures and Binding Energies of H2O3 and Water (H2O) Clusters  

Seo, Hyun-il (Department of Chemistry, HanNam University)
Kim, Jong-Min (Department of Chemistry, HanNam University)
Song, Hui-Sung (Department of Chemistry, HanNam University)
Kim, Seung-Joon (Department of Chemistry, HanNam University)
Publication Information
Journal of the Korean Chemical Society / v.61, no.6, 2017 , pp. 328-338 More about this Journal
Abstract
The density functional theory(DFT) and ab initio calculations have been applied to investigate hydrogen interaction of $H_2O_3(H_2O)_n$ clusters(n=1-5). The structures, IR spectra, and H-bonding energies are calculated at various levels of theory. The $trans-H_2O_3$ 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 $H_2O_3-H_2O$ 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 $H_2O_3$ is a stronger proton donor(acid) than either $H_2O$ or $H_2O_2$. The average binding energies per $H_2O$ 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.
Keywords
Hydrogen polyoxide; $H_2O_3(H_2O)_n$ clusters; Hydrogen bond; DFT;
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