Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
171067 | Comptes Rendus Chimie | 2012 | 5 Pages |
Abstract
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 contributions determining the ZFS.
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Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Florian Senn, Lothar Helm, Alain Borel, Claude A. Daul,