Theoretical study on electronic structures of AuF6and its anions

摘要

SCFndash;MO and CI calculations are carried out for AuFqminus;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 AuF6is 9.56 eV, which is very close to Bartlettrsquo;s estimation of 10plusmn;0.5 eV. The calculated values for the equilibrium Aundash;F distance and the totally symmetric vibrational frequency of AuFminus;6agree well with experimental ones. The AuFminus;6anion has the lowest minimum energy in the AuFqminus;6(q=0, 1, 2, and 3) sequence, and the AuF3minus;6anion is higher in energy by sim;4 eV than AuFminus;6and AuF2minus;6at their equilibrium positions. The effects of adding adhyphen;type polarization function on F and anfhyphen;type polarization function on Au are discussed.