Journal article

Calculation of spin-orbit coupling within the LFDFT: Applications to [NiX₄]²⁻ (X=F⁻, Cl⁻, Br⁻, I⁻)

  • Atanasov, Mihail Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences
  • Rauzy, Cédrick Chemistry Department, University of Fribourg, Switzerland
  • Baettig, Pio Chemistry Department, University of Fribourg, Switzerland
  • Daul, Claude A. Chemistry Department, University of Fribourg, Switzerland
Show more…
    06.12.2004
Published in:
  • International Journal of Quantum Chemistry. - 2005, vol. 102, p. 119-131
English Spin-orbit coupling has been introduced into our newly developed ligand field density functional theory (LFDFT), using the zero-order regular approximation as implemented into the Amsterdam density functional (ADF) code. Application of the formalism to a series of NiX₄²⁻ (X=F⁻, Cl⁻, Br⁻, I⁻) compounds shows the increasing importance of intra-ligand spin-orbit coupling across the F, Cl, Br, I... Show more…
Faculty
Faculté des sciences
Department
Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299746