Quantum-Chemical Simulation of the Proton Transport in Mono- and Disubstituted Salts with Octahedral Anions |
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| Authors: | T S Zyubina G V Shilov Yu A Dobrovol'skii L S Leonova Z K Nikitina A V Chernyak E V Romanchenko A M Mebel' |
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| Institution: | (1) Institute of Problems of Chemical Physics, Russian Academy of Sciences, Institutskii pr. 16, Chernogolovka, Moscow oblast, 142432, Russia;(2) Institute of Atomic and Molecular Research, National Academy of Sciences of Republic of China, Taipei, Republic of China |
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| 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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