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  Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin–orbit coupling as studied by coupled perturbed Kohn–Sham theory

Neese, F. (2003). Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin–orbit coupling as studied by coupled perturbed Kohn–Sham theory. The Journal of Chemical Physics, 118(9), 3939-3948. doi:10.1063/1.1540619.

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 Creators:
Neese, Frank1, Author              
Affiliations:
1Research Department Wieghardt, Max Planck Institute for Radiation Chemistry, Max Planck Society, ou_3023885              

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 Abstract: The derivation, implementation, and validation of a method to calculate spin–orbit coupling (SOC) contributions to the hyperfine coupling (HFC) is reported. Due to this development it is now possible to calculate the complete ligand and metal nuclei HFCs at a consistent level of theory, i.e., spin unrestricted Hartree–Fock (HF) or density functional theory (DFT). The SOC contributions to the HFC are calculated as a second-order property and are treated by a coupled-perturbed HF or Kohn–Sham treatment. The method is applied to a representative collection of first row transition metal complexes. The calculated metal HFCs are in reasonable to good agreement with the experimental data, with the main error being probably due to the Fermi contact term that is not well represented by present day DFT functionals. Similarities and differences to the closely related field of electronic g-tensor calculations are discussed.

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Language(s): eng - English
 Dates: 2003-02-132003-03-01
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.1540619
 Degree: -

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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 118 (9) Sequence Number: - Start / End Page: 3939 - 3948 Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226