Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: wave function and density functional approaches.

@article{Khan2015SystematicTI,
  title={Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: wave function and density functional approaches.},
  author={Shehryar Khan and Aleksandra Kubica-Misztal and Danuta Kruk and Jozef Kowalewski and Michael Odelius},
  journal={The Journal of chemical physics},
  year={2015},
  volume={142 3},
  pages={034304}
}
The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave… CONTINUE READING
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