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Ab initio study of electronic coupling in the aqueous Fe2 +–Fe3 + electron exchange process
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10.Note that the atomic orbital belongs to the representation when the z axis coincides with a three‐fold axis (Ref. 1).
11.For example, removal of the off‐center functions reduces by 30%–40% for values in the range
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13.(b) for related treatments of nonorthagonal configurations associated with localized molecular excitations, see R. L. Martin and W. R. Wadt, J. Phys. Chem. 86, 2382 (1982) and work cited therein.
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17.In the analogous case of hexa‐aquo and hexa‐ammine complexes, the major population change in the redox process involves the ligands, as inferred by population analysis (Ref. 3).
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21.References 18–20 dealt with hydrocarbons or organic ligands and attribute most of the contribution to to overlap of carbon atomic orbitals. In the present study, the major contribution to is apparently from Fe 3d orbitals although the ligands probably also play some role. As noted in the text a decomposition of into orbital components was not feasible.
22.See the discussion on p. 386 of Ref. 1.
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