Density functional calculations of structures and ionization energies for heavy group V cluster anions

@inproceedings{Kaschner1995DensityFC,
  title={Density functional calculations of structures and ionization energies for heavy group V cluster anions},
  author={Rolf Kaschner and Ulf Saalmann and Gotthard Seifert and Michael Gausa},
  year={1995}
}
The structure and electronic structure of heavy-group V cluster anions (Sb, Bi) are calculated with density functional methods within the local spin density approximation (LSDA). The influence of gradient corrections of the exchange and correlation energy is investigated. The calculated vertical and adiabatic ionization energies are in very good agreement with data from photoelectron spectroscopy (PES) for Sb, whereas the relatively large deviations for Bi can be reduced by the consideration of… CONTINUE READING

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