Theoretical Chemistry Accounts

, Volume 96, Issue 2, pp 75–83

The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS

  • Wenjian Liu
  • Gongyi Hong
  • Dadi Dai
  • Lemin Li
  • Michael Dolg
Regular Papers

Abstract.

A four-component density functional program package (Beijing Density Functional), suitable for the calculation of total-energy-related chemical properties of systems containing heavy atoms, was developed. The code is based on modern sophisticated exchange-correlation functionals and was applied to calculate the spectroscopic constants of the lanthanide diatomic molecules of EuO, EuS, YbO and YbS. It is suggested that the experimental bond lengths for EuS and YbS, derived from empirical interpolations, need to be revised. Relativistic effects on the electronic structure are discussed and compared with results from previous work. The involvement of the lanthanide valence orbitals in chemical bonding is investigated with a newly developed population and bonding analysis approach.

Key words: Relativistic effects Density functional theory Beijing Density Functional Lanthanide diatomics Atomic orbitals in molecules 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1997

Authors and Affiliations

  • Wenjian Liu
    • 1
  • Gongyi Hong
    • 1
  • Dadi Dai
    • 1
  • Lemin Li
    • 1
  • Michael Dolg
    • 2
  1. 1.State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, People's Republic of ChinaCN
  2. 2.Max-Planck-Institut für Physik komplexer Systeme, Bayreuther Strasse 40, D-01187 Dresden, GermanyDE

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