Theoretical study on electronic structures of AuF6 and its anions
- 15 December 1988
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 89 (12) , 7363-7366
- https://doi.org/10.1063/1.455267
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.Keywords
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