Deutsch
 
Hilfe Datenschutzhinweis Impressum
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT
  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.

Item is

Basisdaten

einblenden: ausblenden:
Genre: Zeitschriftenartikel

Externe Referenzen

einblenden:

Urheber

einblenden:
ausblenden:
 Urheber:
Neese, Frank1, Autor           
Affiliations:
1Research Department Wieghardt, Max Planck Institute for Radiation Chemistry, Max Planck Society, ou_3023885              

Inhalt

einblenden:
ausblenden:
Schlagwörter: -
 Zusammenfassung: 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.

Details

einblenden:
ausblenden:
Sprache(n): eng - English
 Datum: 2003-02-132003-03-01
 Publikationsstatus: Erschienen
 Seiten: 10
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1063/1.1540619
 Art des Abschluß: -

Veranstaltung

einblenden:

Entscheidung

einblenden:

Projektinformation

einblenden:

Quelle 1

einblenden:
ausblenden:
Titel: The Journal of Chemical Physics
  Kurztitel : J. Chem. Phys.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Woodbury, N.Y. : American Institute of Physics
Seiten: - Band / Heft: 118 (9) Artikelnummer: - Start- / Endseite: 3939 - 3948 Identifikator: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226