Journal article

Electronic fine structure calculation of [Gd(DOTA)(H₂O)]⁻ using LF-DFT: The zero field splitting

  • Senn, Florian Département de Chimie, Université de Fribourg, Switzerland
  • Helm, Lothar Institut des sciences et ingénierie chimiques, Ecole polytechnique fédérale de Lausanne, Switzerland
  • Borel, Alain Information scientifique et bibliothèques, Ecole polytechnique fédérale de Lausanne, Rolex Learning Center, Lausanne, Switzerland
  • Daul, Claude Département de Chimie, Université de Fribourg, Switzerland
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    06.12.2011
Published in:
  • Comptes Rendus Chimie. - 2011, vol. 15, no. 2-3, p. 250-254
English Zerfo field splitting plays an important role in determining the electron spin relaxation of Gd(III) in solution. We understand the ZFS as an effect depending on the f electron structure and treat it in the framework of ligand field-density functional theory (LF-DFT). We apply this theory to calculate the ZFS of [Gd(DOTA)(H₂O)]⁻ from first principles, having an insight concerning the contributions determining the ZFS.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/302389
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