Theoretical study of the electron affinities of MF6 and MF−6 (M=Cr, Mo, and W) using a model potential method

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Abstract
Electronic structures of MF6, MF−6, and MF2−6 (M=Cr, Mo, and W) were calculated using a model potential method in the Hartree–Fock–Roothaan scheme. Major relativistic effects were taken into account for the calculations on MoFq6 and WFq6 (q=0, −1, and −2). It is shown that the calculated electron affinities (EAs) are extremely high for all the MF6 molecules, and that the CrF−6 and MoF−6 anions also have positive EAs, whereas the WF−6 anion has a slightly negative EA. The behaviors of the EAs are interpreted with reference to the electronic structures of the MFq6 systems.