Publication

Electronic fine structure calculation of [Gd(DOTA)(H2O)]- using LF-DFT: The zero field splitting

Lothar Helm, Alain Borel
2012
Journal Articles

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.

Official source

https://infoscience.epfl.ch/entities/publication/bb1295a0-6af8-446a-93c2-7d100d8c793b

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Electronic fine structure calculation of [Gd(DOTA)(H2O)]- using LF-DFT: The zero field splitting

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