Calculated Aqueous Reduction Potentials of Neutral and Anionic Halogen Diatomic Molecules
Thomas Dalton Andress,
David M. Stanbury,
David A. Dixon
Abstract:The free energy of hydration, aqueous, and gas phase electron affinity and aqueous reduction potentials of F 2 , Cl 2 , Br 2 , I 2 , ClF, BrF, IF, BrCl, ICl, IBr, and their corresponding anions were calculated using an electronic structure approach previously developed for these properties for X • and XO • , where X is a halogen which yielded excellent results. The gas phase electron affinities were calculated at the Feller−Peterson−Dixon level based on complete basis set extrapolation of CCSD(T) results with … Show more
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