Abstract
The structures and dipole polarizabilities of the isoelectronic perchlorate, bisulphate and dihydrogen phosphate anions have been determined at the Hartree—Fock self-consistent field level. The predicted structures are compared with mean experimental solid-state anion geometries. Three quantities derived from the electronic structure are considered as possible indicators of anion adsorption strength at electrode surfaces: the polarizability, the HOMO—LUMO gap, and electron density lone pair properties. The effects of electron correlation and solvation on geometry and polarizability are also considered, using hypochlorite and chloride ions, and the Cl −…H 2O complex as model systems.
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