Quantum-Chemical Simulation of the Proton Transport in Mono- and Disubstituted Salts with Octahedral Anions
Source: Russian Journal of Electrochemistry, Volume 39, Number 6, June 2003 , pp. 600-606(7)
Publisher: MAIK Nauka/Interperiodica
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.
Document Type: Research Article
Affiliations: 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
Publication date: June 2003