Abstract
Salts Rb2H3IO6, Rb4H6I2O12, and Rb4H2I2O10 and adducts CsHSO4· H6TeO6 and Cs2SO4· H6TeO6 of the salt · acid type are calculated within density functional theory B3LYP. Calculations for Te, I, Rb, and Cs atoms make use of basis set LanL2DZ complemented by polarization d,p-functions and pseudopotential LanL2; for Li, O, and H atoms, basis set 6-31G** is used. The activation energy for the proton migration is commensurate with that for the water molecule abstraction in the salts and is smaller in rubidium salts than in cesium salts.
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Zyubina, T.S., Shilov, G.V., Dobrovol'skii, Y.A. et al. Quantum-Chemical Simulation of the Proton Transport in Mono- and Disubstituted Salts with Octahedral Anions. Russian Journal of Electrochemistry 39, 600–606 (2003). https://doi.org/10.1023/A:1024192908973
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DOI: https://doi.org/10.1023/A:1024192908973