Density functional study of AuXq (X = O, S, Se, Te, q = +1, 0, -1) molecules.

  title={Density functional study of AuXq (X = O, S, Se, Te, q = +1, 0, -1) molecules.},
  author={Z. J. Wu},
  journal={The journal of physical chemistry. A},
  volume={109 26},
  • Z. J. Wu
  • Published 2005 in The journal of physical chemistry. A
Bond distances, vibrational frequencies, electron affinity, ionization potential, and dissociation energies of the title molecules were studied by use of density functional methods B3LYP, B3P86, B3PW91, BHLYP, BLYP, BP86, mPW1PW91, and PBE1PBE. It was found that the ground electronic state is doublet for neutral species, singlet for the anion, and triplet for the cation, in agreement with experiments and previous theoretical studies. The calculated properties are highly dependent on the… CONTINUE READING