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- W2048509920 abstract "SCF–MO and CI calculations are carried out for AuFq−6 (q=0, 1, 2, and 3) using a model potential method in which the major relativistic effects are incorporated. The calculated electron affinity of AuF6 is 9.56 eV, which is very close to Bartlett’s estimation of 10±0.5 eV. The calculated values for the equilibrium Au–F distance and the totally symmetric vibrational frequency of AuF−6 agree well with experimental ones. The AuF−6 anion has the lowest minimum energy in the AuFq−6 (q=0, 1, 2, and 3) sequence, and the AuF3−6 anion is higher in energy by ∼4 eV than AuF−6 and AuF2−6 at their equilibrium positions. The effects of adding a d-type polarization function on F and an f-type polarization function on Au are discussed." @default.
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- W2048509920 date "1988-12-15" @default.
- W2048509920 modified "2023-10-18" @default.
- W2048509920 title "Theoretical study on electronic structures of AuF<sub>6</sub> and its anions" @default.
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- W2048509920 doi "https://doi.org/10.1063/1.455267" @default.
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