Discrete Model for Inner-Sphere Reorganization of Anions.
NEW YORK UNIV NY DEPT OF CHEMISTRY
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The energy of inner sphere reorganization of univalent anions in photoionization in aqueous solution is calculated from a multipole expansion accounting for ion solvent electrostatic interaction. Only terms pertaining to nuclear motion are retained to the exclusion of induced moments. London dispersion, Born repulsion, cavity formation and hydrogen bonding are also taken into account. Calculated and experimental energies agree very well for halide and hydroxide ions in aqueous solution. Keywords Anions Electron transfer Inner-sphere reorganization Multipole expansion Photoionization Solvation.
- Physical Chemistry