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Olga Dolgounitcheva, Viatcheslav G. Zakrzewski and Joseph Vincent Ortiz Electron detachment energies of aqueous and cluster halide anions from electron propagator calculations with the polarizable continuum model International Journal of Quantum Chemistry 112

Article first published online: 26 JUN 2012 | DOI: 10.1002/qua.24254

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The reactivity and spectra of gas-phase molecules and ions differ markedly from their counterparts in solution. The vertical electron detachment energies (VEDEs), and thus the computed photoelectron spectra, of fluoride and chloride anions in isolation, and coordinated by water molecules are calculated with and without the polarizable continuum model of solvation in water. The use of the dielectric cavity accounts for large shifts in VEDEs as well as important changes in the coordination geometries of the chloride ion.

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