An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds

P. Belanzoni, E. van Lenthe, E.J. Baerends

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Abstract

The density functional approach was evaluated for electron spin resonance (ESR) parameters in the relativistic zero order regular approximation in small metal compounds. The effects of spin-orbit coupling and spin polarization on the magnetic hyperfine interaction were investigated. It was shown that relativistic effects in the calculation of the hyperfine parameters were large not only for the heavy metals but also for ligands bound to heavy elements due to secondary effects.
Original languageEnglish
Pages (from-to)4421-4433
Number of pages13
JournalJournal of Chemical Physics
Volume114
Issue number10
DOIs
Publication statusPublished - 2001

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