In: JBIC Journal of Biological Inorganic Chemistry, 2014, vol. 19, no. 2, p. 145-159
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In: JBIC Journal of Biological Inorganic Chemistry, 2007, vol. 12, no. 3, p. 406-420
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In: Theoretical Chemistry Accounts, 2006, vol. 115, no. 2-3, p. 190-195
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In: Comptes Rendus Chimie, 2011, vol. 15, no. 2-3, p. 250-254
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...
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In: Chemical Physics Letters, 2004, vol. 383 (5-6), p. 584-591
Ligand field effects in lanthanide ions compounds have consequences for optical and magnetic spectroscopy. In the analysis of electron paramagnetic resonance spectra of Gd³⁺ complexes, a major role is played by the zero field splitting (ZFS), which is a high order consequence of the ligand field and the spin–orbit coupling. We present a general parameterized method and a computer program for...
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